Command line
python /home/saxelrod/Repo/projects/chemprop/chemprop/train.py --config_path /home/saxelrod/chemprop_cov_2/models/cp3d_single_feats_mpnn_from_prc-auc/config.json --data_path /home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv --dataset_type classification
Args
{'activation': 'ReLU',
 'aggregation': 'mean',
 'aggregation_norm': 100,
 'atom_descriptors': None,
 'atom_descriptors_path': None,
 'atom_descriptors_size': 0,
 'atom_features_size': 0,
 'atom_messages': False,
 'batch_size': 50,
 'bias': False,
 'cache_cutoff': 10000,
 'checkpoint_dir': None,
 'checkpoint_path': None,
 'checkpoint_paths': None,
 'class_balance': True,
 'config_path': '/home/saxelrod/chemprop_cov_2/models/cp3d_single_feats_mpnn_from_prc-auc/config.json',
 'crossval_index_dir': None,
 'crossval_index_file': None,
 'crossval_index_sets': None,
 'cuda': True,
 'data_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv',
 'dataset_type': 'classification',
 'depth': 6,
 'device': device(type='cuda', index=1),
 'dropout': 0.05,
 'ensemble_size': 1,
 'epochs': 300,
 'extra_metrics': [],
 'features_generator': None,
 'features_only': False,
 'features_path': ['/home/saxelrod/chemprop_cov_2/features/cp3d_single/train_prc-auc.npz'],
 'features_scaling': False,
 'features_size': None,
 'ffn_hidden_size': 1300,
 'ffn_num_layers': 2,
 'final_lr': 0.0001,
 'folds_file': None,
 'gpu': 1,
 'grad_clip': None,
 'hidden_size': 1300,
 'ignore_columns': None,
 'init_lr': 0.0001,
 'log_frequency': 10,
 'max_data_size': None,
 'max_lr': 0.001,
 'metric': 'prc-auc',
 'metrics': ['prc-auc'],
 'minimize_score': False,
 'mpn_shared': False,
 'multiclass_num_classes': 3,
 'no_cache_mol': False,
 'no_cuda': False,
 'no_features_scaling': True,
 'num_folds': 10,
 'num_lrs': 1,
 'num_tasks': 1,
 'num_workers': 8,
 'number_of_molecules': 1,
 'pytorch_seed': 0,
 'quiet': True,
 'save_dir': '/home/saxelrod/chemprop_cov_2/models/cp3d_single_feats_mpnn_from_prc-auc',
 'save_preds': False,
 'save_smiles_splits': False,
 'seed': 0,
 'separate_test_features_path': ['/home/saxelrod/chemprop_cov_2/features/cp3d_single/test_prc-auc.npz'],
 'separate_test_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/test_full.csv',
 'separate_val_features_path': ['/home/saxelrod/chemprop_cov_2/features/cp3d_single/val_prc-auc.npz'],
 'separate_val_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/val_full.csv',
 'show_individual_scores': False,
 'smiles_columns': [None],
 'split_sizes': (0.8, 0.1, 0.1),
 'split_type': 'random',
 'target_columns': None,
 'task_names': ['sars_cov_two_cl_protease_active'],
 'test': False,
 'test_fold_index': None,
 'train_data_size': None,
 'undirected': False,
 'use_input_features': True,
 'val_fold_index': None,
 'warmup_epochs': 2.0}
Loading data
Number of tasks = 1
Fold 0
Splitting data with seed 0
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.05, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1300, bias=False)
        (W_h): Linear(in_features=1300, out_features=1300, bias=False)
        (W_o): Linear(in_features=1433, out_features=1300, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=1600, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.05, inplace=False)
    (4): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 5,827,901
Moving model to cuda
Epoch 0
Validation prc-auc = 0.349070
Epoch 1
Validation prc-auc = 0.550336
Epoch 2
Validation prc-auc = 0.302976
Epoch 3
Validation prc-auc = 0.366771
Epoch 4
Loss = 2.9690e+01, PNorm = 66.0926, GNorm = 1315.9425, lr_0 = 6.5000e-04
Validation prc-auc = 0.378431
Epoch 5
Validation prc-auc = 0.368614
Epoch 6
Validation prc-auc = 0.498392
Epoch 7
Validation prc-auc = 0.371837
Epoch 8
Validation prc-auc = 0.420904
Epoch 9
Loss = 2.1874e+01, PNorm = 66.3084, GNorm = 1234.6562, lr_0 = 9.9743e-04
Validation prc-auc = 0.402597
Epoch 10
Validation prc-auc = 0.337799
Epoch 11
Validation prc-auc = 0.329244
Epoch 12
Validation prc-auc = 0.354201
Epoch 13
Validation prc-auc = 0.345012
Epoch 14
Loss = 5.4479e+00, PNorm = 66.5296, GNorm = 661.8484, lr_0 = 9.8890e-04
Validation prc-auc = 0.341642
Epoch 15
Validation prc-auc = 0.333648
Epoch 16
Validation prc-auc = 0.351407
Epoch 17
Validation prc-auc = 0.330652
Epoch 18
Validation prc-auc = 0.307809
Epoch 19
Loss = 1.8522e+00, PNorm = 66.6558, GNorm = 84.5894, lr_0 = 9.8045e-04
Validation prc-auc = 0.314459
Epoch 20
Validation prc-auc = 0.325261
Epoch 21
Validation prc-auc = 0.236010
Epoch 22
Validation prc-auc = 0.227932
Epoch 23
Validation prc-auc = 0.279779
Epoch 24
Loss = 3.6528e+00, PNorm = 66.7183, GNorm = 216.7748, lr_0 = 9.7207e-04
Validation prc-auc = 0.350415
Epoch 25
Validation prc-auc = 0.335176
Epoch 26
Validation prc-auc = 0.358130
Epoch 27
Validation prc-auc = 0.347751
Epoch 28
Validation prc-auc = 0.317149
Epoch 29
Loss = 7.9022e-01, PNorm = 66.7523, GNorm = 69.6569, lr_0 = 9.6376e-04
Validation prc-auc = 0.300256
Epoch 30
Validation prc-auc = 0.286277
Epoch 31
Validation prc-auc = 0.271782
Epoch 32
Validation prc-auc = 0.267941
Epoch 33
Validation prc-auc = 0.264192
Epoch 34
Loss = 9.9671e-01, PNorm = 66.7723, GNorm = 81.3429, lr_0 = 9.5552e-04
Validation prc-auc = 0.261472
Epoch 35
Validation prc-auc = 0.287689
Epoch 36
Validation prc-auc = 0.296567
Epoch 37
Validation prc-auc = 0.306773
Epoch 38
Validation prc-auc = 0.303276
Epoch 39
Loss = 2.4260e+00, PNorm = 66.7860, GNorm = 134.7109, lr_0 = 9.4735e-04
Validation prc-auc = 0.268659
Epoch 40
Validation prc-auc = 0.293666
Epoch 41
Validation prc-auc = 0.268137
Epoch 42
Validation prc-auc = 0.276156
Epoch 43
Validation prc-auc = 0.275365
Epoch 44
Loss = 9.5061e-01, PNorm = 66.8001, GNorm = 39.8480, lr_0 = 9.3925e-04
Validation prc-auc = 0.270502
Epoch 45
Validation prc-auc = 0.280979
Epoch 46
Validation prc-auc = 0.286668
Epoch 47
Validation prc-auc = 0.287189
Epoch 48
Validation prc-auc = 0.293236
Epoch 49
Loss = 5.9612e-01, PNorm = 66.8137, GNorm = 45.3500, lr_0 = 9.3122e-04
Validation prc-auc = 0.316640
Epoch 50
Validation prc-auc = 0.288608
Epoch 51
Validation prc-auc = 0.301488
Epoch 52
Validation prc-auc = 0.278976
Epoch 53
Validation prc-auc = 0.264427
Epoch 54
Loss = 2.3443e+00, PNorm = 66.8280, GNorm = 250.8317, lr_0 = 9.2326e-04
Validation prc-auc = 0.254411
Epoch 55
Validation prc-auc = 0.243394
Epoch 56
Validation prc-auc = 0.278220
Epoch 57
Validation prc-auc = 0.291252
Epoch 58
Validation prc-auc = 0.314868
Epoch 59
Loss = 3.0988e+00, PNorm = 66.8425, GNorm = 392.2954, lr_0 = 9.1537e-04
Validation prc-auc = 0.296697
Epoch 60
Validation prc-auc = 0.286989
Epoch 61
Validation prc-auc = 0.268789
Epoch 62
Validation prc-auc = 0.283312
Epoch 63
Validation prc-auc = 0.306689
Epoch 64
Loss = 3.7604e+00, PNorm = 66.8595, GNorm = 379.9100, lr_0 = 9.0754e-04
Validation prc-auc = 0.287970
Epoch 65
Validation prc-auc = 0.264616
Epoch 66
Validation prc-auc = 0.272025
Epoch 67
Validation prc-auc = 0.239742
Epoch 68
Validation prc-auc = 0.185815
Epoch 69
Loss = 2.4878e+00, PNorm = 66.8793, GNorm = 258.2038, lr_0 = 8.9978e-04
Validation prc-auc = 0.264252
Epoch 70
Validation prc-auc = 0.269208
Epoch 71
Validation prc-auc = 0.315980
Epoch 72
Validation prc-auc = 0.307600
Epoch 73
Validation prc-auc = 0.297307
Epoch 74
Loss = 6.2742e-01, PNorm = 66.8958, GNorm = 66.5621, lr_0 = 8.9209e-04
Validation prc-auc = 0.323978
Epoch 75
Validation prc-auc = 0.291974
Epoch 76
Validation prc-auc = 0.284876
Epoch 77
Validation prc-auc = 0.287331
Epoch 78
Validation prc-auc = 0.301017
Epoch 79
Loss = 8.7309e-01, PNorm = 66.9106, GNorm = 45.9442, lr_0 = 8.8447e-04
Validation prc-auc = 0.286711
Epoch 80
Validation prc-auc = 0.271891
Epoch 81
Validation prc-auc = 0.283947
Epoch 82
Validation prc-auc = 0.280427
Epoch 83
Validation prc-auc = 0.252732
Epoch 84
Loss = 1.5614e+00, PNorm = 66.9267, GNorm = 61.2641, lr_0 = 8.7691e-04
Validation prc-auc = 0.280359
Epoch 85
Validation prc-auc = 0.285979
Epoch 86
Validation prc-auc = 0.301458
Epoch 87
Validation prc-auc = 0.292254
Epoch 88
Validation prc-auc = 0.343155
Epoch 89
Loss = 3.2785e-01, PNorm = 66.9420, GNorm = 12.5394, lr_0 = 8.6941e-04
Validation prc-auc = 0.344475
Epoch 90
Validation prc-auc = 0.295855
Epoch 91
Validation prc-auc = 0.299365
Epoch 92
Validation prc-auc = 0.291983
Epoch 93
Validation prc-auc = 0.350073
Epoch 94
Loss = 1.4694e+00, PNorm = 66.9595, GNorm = 416.1539, lr_0 = 8.6198e-04
Validation prc-auc = 0.348589
Epoch 95
Validation prc-auc = 0.334859
Epoch 96
Validation prc-auc = 0.302399
Epoch 97
Validation prc-auc = 0.310250
Epoch 98
Validation prc-auc = 0.306017
Epoch 99
Loss = 7.9053e-01, PNorm = 66.9826, GNorm = 161.1851, lr_0 = 8.5461e-04
Validation prc-auc = 0.360727
Epoch 100
Validation prc-auc = 0.344189
Epoch 101
Validation prc-auc = 0.380862
Epoch 102
Validation prc-auc = 0.312157
Epoch 103
Validation prc-auc = 0.323458
Epoch 104
Loss = 2.1642e-01, PNorm = 67.0054, GNorm = 108.8136, lr_0 = 8.4730e-04
Validation prc-auc = 0.321050
Epoch 105
Validation prc-auc = 0.321422
Epoch 106
Validation prc-auc = 0.383814
Epoch 107
Validation prc-auc = 0.365020
Epoch 108
Validation prc-auc = 0.376345
Epoch 109
Loss = 2.5087e+00, PNorm = 67.0263, GNorm = 157.2750, lr_0 = 8.4006e-04
Validation prc-auc = 0.316398
Epoch 110
Validation prc-auc = 0.314064
Epoch 111
Validation prc-auc = 0.304015
Epoch 112
Validation prc-auc = 0.347422
Epoch 113
Validation prc-auc = 0.347654
Epoch 114
Loss = 1.4356e+00, PNorm = 67.0492, GNorm = 172.8655, lr_0 = 8.3288e-04
Validation prc-auc = 0.343742
Epoch 115
Validation prc-auc = 0.317174
Epoch 116
Validation prc-auc = 0.327490
Epoch 117
Validation prc-auc = 0.390264
Epoch 118
Validation prc-auc = 0.374368
Epoch 119
Loss = 1.1112e+00, PNorm = 67.0734, GNorm = 111.0260, lr_0 = 8.2576e-04
Validation prc-auc = 0.374447
Epoch 120
Validation prc-auc = 0.289031
Epoch 121
Validation prc-auc = 0.325600
Epoch 122
Validation prc-auc = 0.313617
Epoch 123
Validation prc-auc = 0.326408
Epoch 124
Loss = 6.2315e-01, PNorm = 67.0946, GNorm = 115.5574, lr_0 = 8.1870e-04
Validation prc-auc = 0.330808
Epoch 125
Validation prc-auc = 0.329710
Epoch 126
Validation prc-auc = 0.343839
Epoch 127
Validation prc-auc = 0.354218
Epoch 128
Validation prc-auc = 0.360918
Epoch 129
Loss = 2.1710e+00, PNorm = 67.1148, GNorm = 334.5151, lr_0 = 8.1170e-04
Validation prc-auc = 0.371866
Epoch 130
Validation prc-auc = 0.330538
Epoch 131
Validation prc-auc = 0.340814
Epoch 132
Validation prc-auc = 0.357340
Epoch 133
Validation prc-auc = 0.356592
Epoch 134
Loss = 4.7944e-01, PNorm = 67.1344, GNorm = 172.7510, lr_0 = 8.0476e-04
Validation prc-auc = 0.340686
Epoch 135
Validation prc-auc = 0.330822
Epoch 136
Validation prc-auc = 0.328319
Epoch 137
Validation prc-auc = 0.363682
Epoch 138
Validation prc-auc = 0.357044
Epoch 139
Loss = 3.1287e+00, PNorm = 67.1640, GNorm = 203.3327, lr_0 = 7.9788e-04
Validation prc-auc = 0.306896
Epoch 140
Validation prc-auc = 0.340290
Epoch 141
Validation prc-auc = 0.334526
Epoch 142
Validation prc-auc = 0.330982
Epoch 143
Validation prc-auc = 0.331117
Epoch 144
Loss = 1.2046e+00, PNorm = 67.2005, GNorm = 0.0000, lr_0 = 7.9106e-04
Validation prc-auc = 0.327978
Epoch 145
Validation prc-auc = 0.328950
Epoch 146
Validation prc-auc = 0.337975
Epoch 147
Validation prc-auc = 0.357442
Epoch 148
Validation prc-auc = 0.343867
Epoch 149
Loss = 4.0297e-01, PNorm = 67.2204, GNorm = 0.0000, lr_0 = 7.8430e-04
Validation prc-auc = 0.324888
Epoch 150
Validation prc-auc = 0.345205
Epoch 151
Validation prc-auc = 0.345523
Epoch 152
Validation prc-auc = 0.358067
Epoch 153
Validation prc-auc = 0.342215
Epoch 154
Loss = 5.4954e-01, PNorm = 67.2364, GNorm = 82.4233, lr_0 = 7.7759e-04
Validation prc-auc = 0.348376
Epoch 155
Validation prc-auc = 0.368080
Epoch 156
Validation prc-auc = 0.350488
Epoch 157
Validation prc-auc = 0.346215
Epoch 158
Validation prc-auc = 0.375083
Epoch 159
Loss = 7.0260e-02, PNorm = 67.2473, GNorm = 0.0000, lr_0 = 7.7095e-04
Validation prc-auc = 0.374371
Epoch 160
Validation prc-auc = 0.402424
Epoch 161
Validation prc-auc = 0.359783
Epoch 162
Validation prc-auc = 0.363705
Epoch 163
Validation prc-auc = 0.362165
Epoch 164
Loss = 1.4118e-01, PNorm = 67.2582, GNorm = 98.1857, lr_0 = 7.6436e-04
Validation prc-auc = 0.361337
Epoch 165
Validation prc-auc = 0.353611
Epoch 166
Validation prc-auc = 0.353497
Epoch 167
Validation prc-auc = 0.353879
Epoch 168
Validation prc-auc = 0.343740
Epoch 169
Loss = 4.3887e-01, PNorm = 67.2673, GNorm = 98.0160, lr_0 = 7.5782e-04
Validation prc-auc = 0.338442
Epoch 170
Validation prc-auc = 0.322963
Epoch 171
Validation prc-auc = 0.334573
Epoch 172
Validation prc-auc = 0.337410
Epoch 173
Validation prc-auc = 0.333515
Epoch 174
Loss = 4.2285e-01, PNorm = 67.2798, GNorm = 151.0795, lr_0 = 7.5134e-04
Validation prc-auc = 0.305544
Epoch 175
Validation prc-auc = 0.312828
Epoch 176
Validation prc-auc = 0.318330
Epoch 177
Validation prc-auc = 0.316944
Epoch 178
Validation prc-auc = 0.294119
Epoch 179
Loss = 2.8157e-01, PNorm = 67.2893, GNorm = 23.6719, lr_0 = 7.4492e-04
Validation prc-auc = 0.306303
Epoch 180
Validation prc-auc = 0.290883
Epoch 181
Validation prc-auc = 0.286754
Epoch 182
Validation prc-auc = 0.289463
Epoch 183
Validation prc-auc = 0.324100
Epoch 184
Loss = 2.1438e-01, PNorm = 67.2987, GNorm = 146.4804, lr_0 = 7.3855e-04
Validation prc-auc = 0.288326
Epoch 185
Validation prc-auc = 0.287287
Epoch 186
Validation prc-auc = 0.286475
Epoch 187
Validation prc-auc = 0.293483
Epoch 188
Validation prc-auc = 0.302948
Epoch 189
Loss = 3.5087e-04, PNorm = 67.3076, GNorm = 0.6376, lr_0 = 7.3224e-04
Validation prc-auc = 0.302608
Epoch 190
Validation prc-auc = 0.311523
Epoch 191
Validation prc-auc = 0.308108
Epoch 192
Validation prc-auc = 0.312072
Epoch 193
Validation prc-auc = 0.363210
Epoch 194
Loss = 4.7684e-09, PNorm = 67.3136, GNorm = 0.0000, lr_0 = 7.2598e-04
Validation prc-auc = 0.350490
Epoch 195
Validation prc-auc = 0.342357
Epoch 196
Validation prc-auc = 0.357237
Epoch 197
Validation prc-auc = 0.344079
Epoch 198
Validation prc-auc = 0.375425
Epoch 199
Loss = 0.0000e+00, PNorm = 67.3192, GNorm = 0.0000, lr_0 = 7.1977e-04
Validation prc-auc = 0.363478
Epoch 200
Validation prc-auc = 0.352439
Epoch 201
Validation prc-auc = 0.353008
Epoch 202
Validation prc-auc = 0.345692
Epoch 203
Validation prc-auc = 0.369637
Epoch 204
Loss = 4.6520e-03, PNorm = 67.3241, GNorm = 39.7225, lr_0 = 7.1362e-04
Validation prc-auc = 0.346541
Epoch 205
Validation prc-auc = 0.340452
Epoch 206
Validation prc-auc = 0.332835
Epoch 207
Validation prc-auc = 0.327899
Epoch 208
Validation prc-auc = 0.350480
Epoch 209
Loss = 0.0000e+00, PNorm = 67.3329, GNorm = 0.0000, lr_0 = 7.0752e-04
Validation prc-auc = 0.351300
Epoch 210
Validation prc-auc = 0.352142
Epoch 211
Validation prc-auc = 0.353320
Epoch 212
Validation prc-auc = 0.326575
Epoch 213
Validation prc-auc = 0.332867
Epoch 214
Loss = 2.9836e-01, PNorm = 67.3409, GNorm = 26.4266, lr_0 = 7.0147e-04
Validation prc-auc = 0.326017
Epoch 215
Validation prc-auc = 0.318190
Epoch 216
Validation prc-auc = 0.312189
Epoch 217
Validation prc-auc = 0.366204
Epoch 218
Validation prc-auc = 0.323307
Epoch 219
Loss = 5.8733e-03, PNorm = 67.3479, GNorm = 21.3329, lr_0 = 6.9548e-04
Validation prc-auc = 0.329215
Epoch 220
Validation prc-auc = 0.339440
Epoch 221
Validation prc-auc = 0.340030
Epoch 222
Validation prc-auc = 0.351534
Epoch 223
Validation prc-auc = 0.354319
Epoch 224
Loss = 2.2051e-06, PNorm = 67.3544, GNorm = 0.0292, lr_0 = 6.8953e-04
Validation prc-auc = 0.335258
Epoch 225
Validation prc-auc = 0.332370
Epoch 226
Validation prc-auc = 0.343706
Epoch 227
Validation prc-auc = 0.342323
Epoch 228
Validation prc-auc = 0.329525
Epoch 229
Loss = 9.6098e-02, PNorm = 67.3612, GNorm = 0.0006, lr_0 = 6.8364e-04
Validation prc-auc = 0.325401
Epoch 230
Validation prc-auc = 0.323659
Epoch 231
Validation prc-auc = 0.316761
Epoch 232
Validation prc-auc = 0.304539
Epoch 233
Validation prc-auc = 0.300229
Epoch 234
Loss = 2.6019e-02, PNorm = 67.3669, GNorm = 0.0344, lr_0 = 6.7779e-04
Validation prc-auc = 0.290490
Epoch 235
Validation prc-auc = 0.294930
Epoch 236
Validation prc-auc = 0.294887
Epoch 237
Validation prc-auc = 0.294437
Epoch 238
Validation prc-auc = 0.295269
Epoch 239
Loss = 9.1132e-02, PNorm = 67.3767, GNorm = 0.0003, lr_0 = 6.7200e-04
Validation prc-auc = 0.304075
Epoch 240
Validation prc-auc = 0.339799
Epoch 241
Validation prc-auc = 0.338385
Epoch 242
Validation prc-auc = 0.320477
Epoch 243
Validation prc-auc = 0.348767
Epoch 244
Loss = 1.4240e-03, PNorm = 67.3858, GNorm = 15.6705, lr_0 = 6.6625e-04
Validation prc-auc = 0.347869
Epoch 245
Validation prc-auc = 0.345125
Epoch 246
Validation prc-auc = 0.348182
Epoch 247
Validation prc-auc = 0.323222
Epoch 248
Validation prc-auc = 0.324288
Epoch 249
Loss = 1.0119e-01, PNorm = 67.3947, GNorm = 69.5090, lr_0 = 6.6056e-04
Validation prc-auc = 0.310722
Epoch 250
Validation prc-auc = 0.306979
Epoch 251
Validation prc-auc = 0.338364
Epoch 252
Validation prc-auc = 0.338007
Epoch 253
Validation prc-auc = 0.311350
Epoch 254
Loss = 1.4097e-02, PNorm = 67.4063, GNorm = 0.0000, lr_0 = 6.5491e-04
Validation prc-auc = 0.320245
Epoch 255
Validation prc-auc = 0.311109
Epoch 256
Validation prc-auc = 0.316577
Epoch 257
Validation prc-auc = 0.298292
Epoch 258
Validation prc-auc = 0.319913
Epoch 259
Loss = 4.4306e-01, PNorm = 67.4216, GNorm = 116.8425, lr_0 = 6.4931e-04
Validation prc-auc = 0.323050
Epoch 260
Validation prc-auc = 0.325483
Epoch 261
Validation prc-auc = 0.327444
Epoch 262
Validation prc-auc = 0.336434
Epoch 263
Validation prc-auc = 0.344611
Epoch 264
Loss = 3.3214e-01, PNorm = 67.4307, GNorm = 131.0981, lr_0 = 6.4376e-04
Validation prc-auc = 0.351950
Epoch 265
Validation prc-auc = 0.356548
Epoch 266
Validation prc-auc = 0.360605
Epoch 267
Validation prc-auc = 0.378451
Epoch 268
Validation prc-auc = 0.368338
Epoch 269
Loss = 2.6562e-05, PNorm = 67.4401, GNorm = 0.0056, lr_0 = 6.3826e-04
Validation prc-auc = 0.367305
Epoch 270
Validation prc-auc = 0.383460
Epoch 271
Validation prc-auc = 0.377936
Epoch 272
Validation prc-auc = 0.382140
Epoch 273
Validation prc-auc = 0.371828
Epoch 274
Loss = 5.8204e-03, PNorm = 67.4542, GNorm = 0.0000, lr_0 = 6.3280e-04
Validation prc-auc = 0.364538
Epoch 275
Validation prc-auc = 0.325218
Epoch 276
Validation prc-auc = 0.303145
Epoch 277
Validation prc-auc = 0.302760
Epoch 278
Validation prc-auc = 0.298426
Epoch 279
Loss = 1.5381e-01, PNorm = 67.4762, GNorm = 0.0000, lr_0 = 6.2739e-04
Validation prc-auc = 0.303630
Epoch 280
Validation prc-auc = 0.306930
Epoch 281
Validation prc-auc = 0.334050
Epoch 282
Validation prc-auc = 0.336492
Epoch 283
Validation prc-auc = 0.339041
Epoch 284
Loss = 0.0000e+00, PNorm = 67.4868, GNorm = 0.0000, lr_0 = 6.2203e-04
Validation prc-auc = 0.352336
Epoch 285
Validation prc-auc = 0.331770
Epoch 286
Validation prc-auc = 0.325921
Epoch 287
Validation prc-auc = 0.347704
Epoch 288
Validation prc-auc = 0.344562
Epoch 289
Loss = 6.2616e-03, PNorm = 67.4984, GNorm = 44.2304, lr_0 = 6.1671e-04
Validation prc-auc = 0.347935
Epoch 290
Validation prc-auc = 0.331271
Epoch 291
Validation prc-auc = 0.334601
Epoch 292
Validation prc-auc = 0.336842
Epoch 293
Validation prc-auc = 0.318866
Epoch 294
Loss = 2.5987e-07, PNorm = 67.5157, GNorm = 0.0000, lr_0 = 6.1144e-04
Validation prc-auc = 0.309992
Epoch 295
Validation prc-auc = 0.291449
Epoch 296
Validation prc-auc = 0.290388
Epoch 297
Validation prc-auc = 0.292153
Epoch 298
Validation prc-auc = 0.296161
Epoch 299
Loss = 1.6260e-01, PNorm = 67.5300, GNorm = 0.0342, lr_0 = 6.0621e-04
Validation prc-auc = 0.293018
Model 0 best validation prc-auc = 0.550336 on epoch 1
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.534810
Ensemble test prc-auc = 0.534810
Fold 1
Splitting data with seed 1
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.05, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1300, bias=False)
        (W_h): Linear(in_features=1300, out_features=1300, bias=False)
        (W_o): Linear(in_features=1433, out_features=1300, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=1600, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.05, inplace=False)
    (4): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 5,827,901
Moving model to cuda
Epoch 0
Validation prc-auc = 0.350932
Epoch 1
Validation prc-auc = 0.520598
Epoch 2
Validation prc-auc = 0.314363
Epoch 3
Validation prc-auc = 0.361474
Epoch 4
Loss = 1.9817e+01, PNorm = 66.0909, GNorm = 1045.9890, lr_0 = 6.5000e-04
Validation prc-auc = 0.356275
Epoch 5
Validation prc-auc = 0.431532
Epoch 6
Validation prc-auc = 0.329736
Epoch 7
Validation prc-auc = 0.319686
Epoch 8
Validation prc-auc = 0.313544
Epoch 9
Loss = 7.8308e+00, PNorm = 66.2814, GNorm = 248.3404, lr_0 = 9.9743e-04
Validation prc-auc = 0.345527
Epoch 10
Validation prc-auc = 0.313091
Epoch 11
Validation prc-auc = 0.260653
Epoch 12
Validation prc-auc = 0.279275
Epoch 13
Validation prc-auc = 0.264027
Epoch 14
Loss = 3.3164e+00, PNorm = 66.4564, GNorm = 64.7716, lr_0 = 9.8890e-04
Validation prc-auc = 0.240104
Epoch 15
Validation prc-auc = 0.250063
Epoch 16
Validation prc-auc = 0.254591
Epoch 17
Validation prc-auc = 0.282673
Epoch 18
Validation prc-auc = 0.226677
Epoch 19
Loss = 1.8266e+00, PNorm = 66.5549, GNorm = 398.5237, lr_0 = 9.8045e-04
Validation prc-auc = 0.233610
Epoch 20
Validation prc-auc = 0.239998
Epoch 21
Validation prc-auc = 0.261670
Epoch 22
Validation prc-auc = 0.272638
Epoch 23
Validation prc-auc = 0.262855
Epoch 24
Loss = 1.4677e+00, PNorm = 66.6064, GNorm = 124.6704, lr_0 = 9.7207e-04
Validation prc-auc = 0.261182
Epoch 25
Validation prc-auc = 0.267472
Epoch 26
Validation prc-auc = 0.272412
Epoch 27
Validation prc-auc = 0.278138
Epoch 28
Validation prc-auc = 0.176282
Epoch 29
Loss = 9.4562e-01, PNorm = 66.6351, GNorm = 181.6346, lr_0 = 9.6376e-04
Validation prc-auc = 0.161535
Epoch 30
Validation prc-auc = 0.257590
Epoch 31
Validation prc-auc = 0.256550
Epoch 32
Validation prc-auc = 0.247195
Epoch 33
Validation prc-auc = 0.258978
Epoch 34
Loss = 4.9689e-01, PNorm = 66.6538, GNorm = 72.3077, lr_0 = 9.5552e-04
Validation prc-auc = 0.257591
Epoch 35
Validation prc-auc = 0.251916
Epoch 36
Validation prc-auc = 0.257885
Epoch 37
Validation prc-auc = 0.273171
Epoch 38
Validation prc-auc = 0.288682
Epoch 39
Loss = 2.9317e+00, PNorm = 66.6692, GNorm = 131.6024, lr_0 = 9.4735e-04
Validation prc-auc = 0.279989
Epoch 40
Validation prc-auc = 0.323602
Epoch 41
Validation prc-auc = 0.320942
Epoch 42
Validation prc-auc = 0.275329
Epoch 43
Validation prc-auc = 0.290320
Epoch 44
Loss = 4.1682e+00, PNorm = 66.6849, GNorm = 544.2261, lr_0 = 9.3925e-04
Validation prc-auc = 0.280550
Epoch 45
Validation prc-auc = 0.298969
Epoch 46
Validation prc-auc = 0.326549
Epoch 47
Validation prc-auc = 0.371992
Epoch 48
Validation prc-auc = 0.359478
Epoch 49
Loss = 3.5176e+00, PNorm = 66.7096, GNorm = 246.8046, lr_0 = 9.3122e-04
Validation prc-auc = 0.359893
Epoch 50
Validation prc-auc = 0.383839
Epoch 51
Validation prc-auc = 0.371071
Epoch 52
Validation prc-auc = 0.300507
Epoch 53
Validation prc-auc = 0.311816
Epoch 54
Loss = 4.1205e+00, PNorm = 66.7394, GNorm = 106.1063, lr_0 = 9.2326e-04
Validation prc-auc = 0.284177
Epoch 55
Validation prc-auc = 0.349118
Epoch 56
Validation prc-auc = 0.355923
Epoch 57
Validation prc-auc = 0.304639
Epoch 58
Validation prc-auc = 0.272400
Epoch 59
Loss = 1.1351e+00, PNorm = 66.7629, GNorm = 178.9668, lr_0 = 9.1537e-04
Validation prc-auc = 0.272298
Epoch 60
Validation prc-auc = 0.272043
Epoch 61
Validation prc-auc = 0.297064
Epoch 62
Validation prc-auc = 0.310753
Epoch 63
Validation prc-auc = 0.314290
Epoch 64
Loss = 9.7621e-01, PNorm = 66.7847, GNorm = 267.4982, lr_0 = 9.0754e-04
Validation prc-auc = 0.273884
Epoch 65
Validation prc-auc = 0.291135
Epoch 66
Validation prc-auc = 0.414559
Epoch 67
Validation prc-auc = 0.373236
Epoch 68
Validation prc-auc = 0.308116
Epoch 69
Loss = 1.1020e+00, PNorm = 66.8086, GNorm = 244.7012, lr_0 = 8.9978e-04
Validation prc-auc = 0.366722
Epoch 70
Validation prc-auc = 0.332187
Epoch 71
Validation prc-auc = 0.363252
Epoch 72
Validation prc-auc = 0.379101
Epoch 73
Validation prc-auc = 0.357084
Epoch 74
Loss = 2.2479e+00, PNorm = 66.8435, GNorm = 62.5062, lr_0 = 8.9209e-04
Validation prc-auc = 0.296102
Epoch 75
Validation prc-auc = 0.291559
Epoch 76
Validation prc-auc = 0.285700
Epoch 77
Validation prc-auc = 0.328652
Epoch 78
Validation prc-auc = 0.322300
Epoch 79
Loss = 2.8800e+00, PNorm = 66.8751, GNorm = 285.3330, lr_0 = 8.8447e-04
Validation prc-auc = 0.297612
Epoch 80
Validation prc-auc = 0.325445
Epoch 81
Validation prc-auc = 0.336231
Epoch 82
Validation prc-auc = 0.292922
Epoch 83
Validation prc-auc = 0.312092
Epoch 84
Loss = 2.0845e+00, PNorm = 66.9027, GNorm = 74.5030, lr_0 = 8.7691e-04
Validation prc-auc = 0.357461
Epoch 85
Validation prc-auc = 0.292673
Epoch 86
Validation prc-auc = 0.292084
Epoch 87
Validation prc-auc = 0.329472
Epoch 88
Validation prc-auc = 0.372529
Epoch 89
Loss = 1.6206e+00, PNorm = 66.9261, GNorm = 117.0533, lr_0 = 8.6941e-04
Validation prc-auc = 0.372633
Epoch 90
Validation prc-auc = 0.318671
Epoch 91
Validation prc-auc = 0.285465
Epoch 92
Validation prc-auc = 0.333485
Epoch 93
Validation prc-auc = 0.320475
Epoch 94
Loss = 7.6706e-01, PNorm = 66.9432, GNorm = 117.2214, lr_0 = 8.6198e-04
Validation prc-auc = 0.297309
Epoch 95
Validation prc-auc = 0.297374
Epoch 96
Validation prc-auc = 0.272711
Epoch 97
Validation prc-auc = 0.264281
Epoch 98
Validation prc-auc = 0.267480
Epoch 99
Loss = 2.1080e-01, PNorm = 66.9573, GNorm = 0.0050, lr_0 = 8.5461e-04
Validation prc-auc = 0.271574
Epoch 100
Validation prc-auc = 0.306581
Epoch 101
Validation prc-auc = 0.308967
Epoch 102
Validation prc-auc = 0.332932
Epoch 103
Validation prc-auc = 0.335306
Epoch 104
Loss = 1.8064e-04, PNorm = 66.9663, GNorm = 0.5981, lr_0 = 8.4730e-04
Validation prc-auc = 0.337226
Epoch 105
Validation prc-auc = 0.335513
Epoch 106
Validation prc-auc = 0.329016
Epoch 107
Validation prc-auc = 0.273384
Epoch 108
Validation prc-auc = 0.251076
Epoch 109
Loss = 4.0894e-01, PNorm = 66.9737, GNorm = 98.7368, lr_0 = 8.4006e-04
Validation prc-auc = 0.202007
Epoch 110
Validation prc-auc = 0.276055
Epoch 111
Validation prc-auc = 0.267474
Epoch 112
Validation prc-auc = 0.322392
Epoch 113
Validation prc-auc = 0.298532
Epoch 114
Loss = 8.4544e-01, PNorm = 66.9864, GNorm = 83.3680, lr_0 = 8.3288e-04
Validation prc-auc = 0.258883
Epoch 115
Validation prc-auc = 0.284820
Epoch 116
Validation prc-auc = 0.284655
Epoch 117
Validation prc-auc = 0.322239
Epoch 118
Validation prc-auc = 0.341199
Epoch 119
Loss = 2.0479e+00, PNorm = 66.9985, GNorm = 232.4273, lr_0 = 8.2576e-04
Validation prc-auc = 0.344453
Epoch 120
Validation prc-auc = 0.351762
Epoch 121
Validation prc-auc = 0.270866
Epoch 122
Validation prc-auc = 0.259655
Epoch 123
Validation prc-auc = 0.262562
Epoch 124
Loss = 5.5026e-01, PNorm = 67.0135, GNorm = 0.2470, lr_0 = 8.1870e-04
Validation prc-auc = 0.289097
Epoch 125
Validation prc-auc = 0.286832
Epoch 126
Validation prc-auc = 0.252125
Epoch 127
Validation prc-auc = 0.241191
Epoch 128
Validation prc-auc = 0.239337
Epoch 129
Loss = 3.0994e-08, PNorm = 67.0317, GNorm = 0.0001, lr_0 = 8.1170e-04
Validation prc-auc = 0.250199
Epoch 130
Validation prc-auc = 0.250507
Epoch 131
Validation prc-auc = 0.261001
Epoch 132
Validation prc-auc = 0.266907
Epoch 133
Validation prc-auc = 0.268469
Epoch 134
Loss = 8.3549e-02, PNorm = 67.0469, GNorm = 0.0481, lr_0 = 8.0476e-04
Validation prc-auc = 0.273134
Epoch 135
Validation prc-auc = 0.289664
Epoch 136
Validation prc-auc = 0.289224
Epoch 137
Validation prc-auc = 0.298851
Epoch 138
Validation prc-auc = 0.288342
Epoch 139
Loss = 7.9306e-01, PNorm = 67.0613, GNorm = 57.8937, lr_0 = 7.9788e-04
Validation prc-auc = 0.276123
Epoch 140
Validation prc-auc = 0.263494
Epoch 141
Validation prc-auc = 0.249659
Epoch 142
Validation prc-auc = 0.247077
Epoch 143
Validation prc-auc = 0.250119
Epoch 144
Loss = 2.0558e-02, PNorm = 67.0822, GNorm = 22.3981, lr_0 = 7.9106e-04
Validation prc-auc = 0.265914
Epoch 145
Validation prc-auc = 0.260065
Epoch 146
Validation prc-auc = 0.276549
Epoch 147
Validation prc-auc = 0.244697
Epoch 148
Validation prc-auc = 0.245363
Epoch 149
Loss = 8.5634e-02, PNorm = 67.1015, GNorm = 27.4021, lr_0 = 7.8430e-04
Validation prc-auc = 0.237994
Epoch 150
Validation prc-auc = 0.244577
Epoch 151
Validation prc-auc = 0.246928
Epoch 152
Validation prc-auc = 0.246955
Epoch 153
Validation prc-auc = 0.248915
Epoch 154
Loss = 1.2829e+00, PNorm = 67.1323, GNorm = 21.0747, lr_0 = 7.7759e-04
Validation prc-auc = 0.243721
Epoch 155
Validation prc-auc = 0.243141
Epoch 156
Validation prc-auc = 0.245566
Epoch 157
Validation prc-auc = 0.249712
Epoch 158
Validation prc-auc = 0.249305
Epoch 159
Loss = 1.0746e+00, PNorm = 67.1627, GNorm = 97.5044, lr_0 = 7.7095e-04
Validation prc-auc = 0.261604
Epoch 160
Validation prc-auc = 0.276594
Epoch 161
Validation prc-auc = 0.281907
Epoch 162
Validation prc-auc = 0.278500
Epoch 163
Validation prc-auc = 0.310273
Epoch 164
Loss = 1.6959e+00, PNorm = 67.1889, GNorm = 137.9765, lr_0 = 7.6436e-04
Validation prc-auc = 0.338874
Epoch 165
Validation prc-auc = 0.309570
Epoch 166
Validation prc-auc = 0.316786
Epoch 167
Validation prc-auc = 0.284662
Epoch 168
Validation prc-auc = 0.288985
Epoch 169
Loss = 3.1650e-02, PNorm = 67.2108, GNorm = 0.0000, lr_0 = 7.5782e-04
Validation prc-auc = 0.301247
Epoch 170
Validation prc-auc = 0.305356
Epoch 171
Validation prc-auc = 0.345721
Epoch 172
Validation prc-auc = 0.345413
Epoch 173
Validation prc-auc = 0.347347
Epoch 174
Loss = 7.7249e-04, PNorm = 67.2329, GNorm = 5.5694, lr_0 = 7.5134e-04
Validation prc-auc = 0.366471
Epoch 175
Validation prc-auc = 0.341382
Epoch 176
Validation prc-auc = 0.339164
Epoch 177
Validation prc-auc = 0.337577
Epoch 178
Validation prc-auc = 0.333583
Epoch 179
Loss = 1.3015e-01, PNorm = 67.2513, GNorm = 0.0154, lr_0 = 7.4492e-04
Validation prc-auc = 0.333198
Epoch 180
Validation prc-auc = 0.322858
Epoch 181
Validation prc-auc = 0.313584
Epoch 182
Validation prc-auc = 0.304789
Epoch 183
Validation prc-auc = 0.279417
Epoch 184
Loss = 1.5462e+00, PNorm = 67.2797, GNorm = 126.9923, lr_0 = 7.3855e-04
Validation prc-auc = 0.275731
Epoch 185
Validation prc-auc = 0.273508
Epoch 186
Validation prc-auc = 0.271904
Epoch 187
Validation prc-auc = 0.259839
Epoch 188
Validation prc-auc = 0.305382
Epoch 189
Loss = 2.2887e+00, PNorm = 67.3124, GNorm = 165.2703, lr_0 = 7.3224e-04
Validation prc-auc = 0.255617
Epoch 190
Validation prc-auc = 0.280673
Epoch 191
Validation prc-auc = 0.258040
Epoch 192
Validation prc-auc = 0.265343
Epoch 193
Validation prc-auc = 0.273823
Epoch 194
Loss = 8.4017e-05, PNorm = 67.3415, GNorm = 0.1437, lr_0 = 7.2598e-04
Validation prc-auc = 0.274294
Epoch 195
Validation prc-auc = 0.282853
Epoch 196
Validation prc-auc = 0.297542
Epoch 197
Validation prc-auc = 0.292201
Epoch 198
Validation prc-auc = 0.289869
Epoch 199
Loss = 4.7704e-01, PNorm = 67.3667, GNorm = 0.0028, lr_0 = 7.1977e-04
Validation prc-auc = 0.292891
Epoch 200
Validation prc-auc = 0.284476
Epoch 201
Validation prc-auc = 0.282406
Epoch 202
Validation prc-auc = 0.254282
Epoch 203
Validation prc-auc = 0.259997
Epoch 204
Loss = 1.8442e+00, PNorm = 67.3976, GNorm = 229.0798, lr_0 = 7.1362e-04
Validation prc-auc = 0.266706
Epoch 205
Validation prc-auc = 0.273089
Epoch 206
Validation prc-auc = 0.288093
Epoch 207
Validation prc-auc = 0.305624
Epoch 208
Validation prc-auc = 0.281680
Epoch 209
Loss = 6.1671e-01, PNorm = 67.4251, GNorm = 56.4221, lr_0 = 7.0752e-04
Validation prc-auc = 0.288857
Epoch 210
Validation prc-auc = 0.300702
Epoch 211
Validation prc-auc = 0.301199
Epoch 212
Validation prc-auc = 0.298535
Epoch 213
Validation prc-auc = 0.302816
Epoch 214
Loss = 1.7881e-08, PNorm = 67.4505, GNorm = 0.0000, lr_0 = 7.0147e-04
Validation prc-auc = 0.287575
Epoch 215
Validation prc-auc = 0.286506
Epoch 216
Validation prc-auc = 0.278093
Epoch 217
Validation prc-auc = 0.282377
Epoch 218
Validation prc-auc = 0.285084
Epoch 219
Loss = 5.7772e-05, PNorm = 67.4633, GNorm = 0.0000, lr_0 = 6.9548e-04
Validation prc-auc = 0.294804
Epoch 220
Validation prc-auc = 0.295311
Epoch 221
Validation prc-auc = 0.295544
Epoch 222
Validation prc-auc = 0.295544
Epoch 223
Validation prc-auc = 0.300689
Epoch 224
Loss = 7.4370e-02, PNorm = 67.4709, GNorm = 0.0000, lr_0 = 6.8953e-04
Validation prc-auc = 0.322266
Epoch 225
Validation prc-auc = 0.338570
Epoch 226
Validation prc-auc = 0.312199
Epoch 227
Validation prc-auc = 0.293824
Epoch 228
Validation prc-auc = 0.290218
Epoch 229
Loss = 5.8791e-01, PNorm = 67.4939, GNorm = 112.0549, lr_0 = 6.8364e-04
Validation prc-auc = 0.289575
Epoch 230
Validation prc-auc = 0.295243
Epoch 231
Validation prc-auc = 0.297099
Epoch 232
Validation prc-auc = 0.299233
Epoch 233
Validation prc-auc = 0.302419
Epoch 234
Loss = 6.3337e-03, PNorm = 67.5244, GNorm = 0.0000, lr_0 = 6.7779e-04
Validation prc-auc = 0.320417
Epoch 235
Validation prc-auc = 0.318490
Epoch 236
Validation prc-auc = 0.321278
Epoch 237
Validation prc-auc = 0.355005
Epoch 238
Validation prc-auc = 0.350629
Epoch 239
Loss = 4.8584e-01, PNorm = 67.5478, GNorm = 132.1185, lr_0 = 6.7200e-04
Validation prc-auc = 0.349115
Epoch 240
Validation prc-auc = 0.316950
Epoch 241
Validation prc-auc = 0.311934
Epoch 242
Validation prc-auc = 0.303202
Epoch 243
Validation prc-auc = 0.302005
Epoch 244
Loss = 1.4337e-01, PNorm = 67.5781, GNorm = 135.9390, lr_0 = 6.6625e-04
Validation prc-auc = 0.276421
Epoch 245
Validation prc-auc = 0.285115
Epoch 246
Validation prc-auc = 0.300468
Epoch 247
Validation prc-auc = 0.292854
Epoch 248
Validation prc-auc = 0.314933
Epoch 249
Loss = 4.2782e-01, PNorm = 67.6207, GNorm = 90.4584, lr_0 = 6.6056e-04
Validation prc-auc = 0.349162
Epoch 250
Validation prc-auc = 0.365062
Epoch 251
Validation prc-auc = 0.310807
Epoch 252
Validation prc-auc = 0.313642
Epoch 253
Validation prc-auc = 0.290464
Epoch 254
Loss = 5.6344e-01, PNorm = 67.6643, GNorm = 128.1337, lr_0 = 6.5491e-04
Validation prc-auc = 0.310772
Epoch 255
Validation prc-auc = 0.324567
Epoch 256
Validation prc-auc = 0.366936
Epoch 257
Validation prc-auc = 0.352280
Epoch 258
Validation prc-auc = 0.356484
Epoch 259
Loss = 2.5044e+00, PNorm = 67.6981, GNorm = 188.5386, lr_0 = 6.4931e-04
Validation prc-auc = 0.377011
Epoch 260
Validation prc-auc = 0.373139
Epoch 261
Validation prc-auc = 0.354864
Epoch 262
Validation prc-auc = 0.348284
Epoch 263
Validation prc-auc = 0.337617
Epoch 264
Loss = 2.8784e-01, PNorm = 67.7230, GNorm = 141.7554, lr_0 = 6.4376e-04
Validation prc-auc = 0.307926
Epoch 265
Validation prc-auc = 0.287658
Epoch 266
Validation prc-auc = 0.288142
Epoch 267
Validation prc-auc = 0.286171
Epoch 268
Validation prc-auc = 0.285258
Epoch 269
Loss = 5.5565e-01, PNorm = 67.7641, GNorm = 0.0000, lr_0 = 6.3826e-04
Validation prc-auc = 0.315557
Epoch 270
Validation prc-auc = 0.322186
Epoch 271
Validation prc-auc = 0.331018
Epoch 272
Validation prc-auc = 0.313410
Epoch 273
Validation prc-auc = 0.321936
Epoch 274
Loss = 9.7399e-06, PNorm = 67.8121, GNorm = 0.0579, lr_0 = 6.3280e-04
Validation prc-auc = 0.342491
Epoch 275
Validation prc-auc = 0.372096
Epoch 276
Validation prc-auc = 0.357536
Epoch 277
Validation prc-auc = 0.337199
Epoch 278
Validation prc-auc = 0.366679
Epoch 279
Loss = 1.7392e-03, PNorm = 67.8415, GNorm = 0.0298, lr_0 = 6.2739e-04
Validation prc-auc = 0.366757
Epoch 280
Validation prc-auc = 0.358654
Epoch 281
Validation prc-auc = 0.357068
Epoch 282
Validation prc-auc = 0.352819
Epoch 283
Validation prc-auc = 0.348217
Epoch 284
Loss = 4.9530e-01, PNorm = 67.8886, GNorm = 0.1163, lr_0 = 6.2203e-04
Validation prc-auc = 0.320852
Epoch 285
Validation prc-auc = 0.317811
Epoch 286
Validation prc-auc = 0.317035
Epoch 287
Validation prc-auc = 0.314375
Epoch 288
Validation prc-auc = 0.311004
Epoch 289
Loss = 4.7386e-01, PNorm = 67.9436, GNorm = 22.5406, lr_0 = 6.1671e-04
Validation prc-auc = 0.318219
Epoch 290
Validation prc-auc = 0.320010
Epoch 291
Validation prc-auc = 0.316557
Epoch 292
Validation prc-auc = 0.319863
Epoch 293
Validation prc-auc = 0.337226
Epoch 294
Loss = 5.1893e-02, PNorm = 67.9877, GNorm = 0.0000, lr_0 = 6.1144e-04
Validation prc-auc = 0.333599
Epoch 295
Validation prc-auc = 0.331868
Epoch 296
Validation prc-auc = 0.340633
Epoch 297
Validation prc-auc = 0.335861
Epoch 298
Validation prc-auc = 0.331574
Epoch 299
Loss = 3.2866e-01, PNorm = 68.0122, GNorm = 0.0001, lr_0 = 6.0621e-04
Validation prc-auc = 0.335890
Model 0 best validation prc-auc = 0.520598 on epoch 1
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.490008
Ensemble test prc-auc = 0.490008
Fold 2
Splitting data with seed 2
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.05, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1300, bias=False)
        (W_h): Linear(in_features=1300, out_features=1300, bias=False)
        (W_o): Linear(in_features=1433, out_features=1300, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=1600, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.05, inplace=False)
    (4): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 5,827,901
Moving model to cuda
Epoch 0
Validation prc-auc = 0.353296
Epoch 1
Validation prc-auc = 0.553191
Epoch 2
Validation prc-auc = 0.297266
Epoch 3
Validation prc-auc = 0.376130
Epoch 4
Loss = 2.7807e+01, PNorm = 66.0919, GNorm = 1140.2257, lr_0 = 6.5000e-04
Validation prc-auc = 0.362143
Epoch 5
Validation prc-auc = 0.409196
Epoch 6
Validation prc-auc = 0.477842
Epoch 7
Validation prc-auc = 0.343355
Epoch 8
Validation prc-auc = 0.326159
Epoch 9
Loss = 1.3073e+01, PNorm = 66.2885, GNorm = 711.1869, lr_0 = 9.9743e-04
Validation prc-auc = 0.273289
Epoch 10
Validation prc-auc = 0.325443
Epoch 11
Validation prc-auc = 0.238770
Epoch 12
Validation prc-auc = 0.253112
Epoch 13
Validation prc-auc = 0.294760
Epoch 14
Loss = 1.8312e+00, PNorm = 66.4869, GNorm = 125.8605, lr_0 = 9.8890e-04
Validation prc-auc = 0.311024
Epoch 15
Validation prc-auc = 0.311748
Epoch 16
Validation prc-auc = 0.319590
Epoch 17
Validation prc-auc = 0.350043
Epoch 18
Validation prc-auc = 0.331077
Epoch 19
Loss = 2.0222e+00, PNorm = 66.5982, GNorm = 57.9254, lr_0 = 9.8045e-04
Validation prc-auc = 0.319331
Epoch 20
Validation prc-auc = 0.287066
Epoch 21
Validation prc-auc = 0.338354
Epoch 22
Validation prc-auc = 0.315874
Epoch 23
Validation prc-auc = 0.275073
Epoch 24
Loss = 3.9423e+00, PNorm = 66.6585, GNorm = 157.4281, lr_0 = 9.7207e-04
Validation prc-auc = 0.274718
Epoch 25
Validation prc-auc = 0.303492
Epoch 26
Validation prc-auc = 0.287831
Epoch 27
Validation prc-auc = 0.290000
Epoch 28
Validation prc-auc = 0.314069
Epoch 29
Loss = 4.8574e+00, PNorm = 66.6925, GNorm = 166.5667, lr_0 = 9.6376e-04
Validation prc-auc = 0.294577
Epoch 30
Validation prc-auc = 0.295975
Epoch 31
Validation prc-auc = 0.291715
Epoch 32
Validation prc-auc = 0.288528
Epoch 33
Validation prc-auc = 0.266870
Epoch 34
Loss = 1.3544e+00, PNorm = 66.7171, GNorm = 173.6369, lr_0 = 9.5552e-04
Validation prc-auc = 0.275345
Epoch 35
Validation prc-auc = 0.290498
Epoch 36
Validation prc-auc = 0.337096
Epoch 37
Validation prc-auc = 0.320944
Epoch 38
Validation prc-auc = 0.324023
Epoch 39
Loss = 1.9767e+00, PNorm = 66.7339, GNorm = 220.3923, lr_0 = 9.4735e-04
Validation prc-auc = 0.331560
Epoch 40
Validation prc-auc = 0.333720
Epoch 41
Validation prc-auc = 0.336942
Epoch 42
Validation prc-auc = 0.323485
Epoch 43
Validation prc-auc = 0.313047
Epoch 44
Loss = 6.0682e-01, PNorm = 66.7501, GNorm = 79.0680, lr_0 = 9.3925e-04
Validation prc-auc = 0.295010
Epoch 45
Validation prc-auc = 0.333866
Epoch 46
Validation prc-auc = 0.331030
Epoch 47
Validation prc-auc = 0.317035
Epoch 48
Validation prc-auc = 0.326533
Epoch 49
Loss = 7.4523e-01, PNorm = 66.7677, GNorm = 139.9347, lr_0 = 9.3122e-04
Validation prc-auc = 0.292822
Epoch 50
Validation prc-auc = 0.226049
Epoch 51
Validation prc-auc = 0.292239
Epoch 52
Validation prc-auc = 0.338332
Epoch 53
Validation prc-auc = 0.241373
Epoch 54
Loss = 1.4392e+00, PNorm = 66.7827, GNorm = 168.4025, lr_0 = 9.2326e-04
Validation prc-auc = 0.243269
Epoch 55
Validation prc-auc = 0.299353
Epoch 56
Validation prc-auc = 0.349927
Epoch 57
Validation prc-auc = 0.340901
Epoch 58
Validation prc-auc = 0.290000
Epoch 59
Loss = 2.7402e-01, PNorm = 66.7990, GNorm = 112.7542, lr_0 = 9.1537e-04
Validation prc-auc = 0.316934
Epoch 60
Validation prc-auc = 0.280008
Epoch 61
Validation prc-auc = 0.320960
Epoch 62
Validation prc-auc = 0.294629
Epoch 63
Validation prc-auc = 0.272939
Epoch 64
Loss = 3.5401e-01, PNorm = 66.8198, GNorm = 120.3897, lr_0 = 9.0754e-04
Validation prc-auc = 0.286706
Epoch 65
Validation prc-auc = 0.289891
Epoch 66
Validation prc-auc = 0.281723
Epoch 67
Validation prc-auc = 0.339856
Epoch 68
Validation prc-auc = 0.333980
Epoch 69
Loss = 2.2191e-01, PNorm = 66.8350, GNorm = 269.7956, lr_0 = 8.9978e-04
Validation prc-auc = 0.294664
Epoch 70
Validation prc-auc = 0.240045
Epoch 71
Validation prc-auc = 0.307617
Epoch 72
Validation prc-auc = 0.314119
Epoch 73
Validation prc-auc = 0.349139
Epoch 74
Loss = 3.4765e-01, PNorm = 66.8556, GNorm = 0.0343, lr_0 = 8.9209e-04
Validation prc-auc = 0.300752
Epoch 75
Validation prc-auc = 0.283351
Epoch 76
Validation prc-auc = 0.269979
Epoch 77
Validation prc-auc = 0.273002
Epoch 78
Validation prc-auc = 0.291181
Epoch 79
Loss = 1.0179e+00, PNorm = 66.8738, GNorm = 151.4643, lr_0 = 8.8447e-04
Validation prc-auc = 0.278453
Epoch 80
Validation prc-auc = 0.275681
Epoch 81
Validation prc-auc = 0.281206
Epoch 82
Validation prc-auc = 0.251234
Epoch 83
Validation prc-auc = 0.249310
Epoch 84
Loss = 4.3820e-01, PNorm = 66.8894, GNorm = 152.3063, lr_0 = 8.7691e-04
Validation prc-auc = 0.253256
Epoch 85
Validation prc-auc = 0.331381
Epoch 86
Validation prc-auc = 0.277602
Epoch 87
Validation prc-auc = 0.271364
Epoch 88
Validation prc-auc = 0.285329
Epoch 89
Loss = 8.2202e-01, PNorm = 66.9048, GNorm = 54.9742, lr_0 = 8.6941e-04
Validation prc-auc = 0.308188
Epoch 90
Validation prc-auc = 0.300934
Epoch 91
Validation prc-auc = 0.289511
Epoch 92
Validation prc-auc = 0.295937
Epoch 93
Validation prc-auc = 0.312444
Epoch 94
Loss = 4.6623e-02, PNorm = 66.9219, GNorm = 0.0093, lr_0 = 8.6198e-04
Validation prc-auc = 0.314036
Epoch 95
Validation prc-auc = 0.317157
Epoch 96
Validation prc-auc = 0.317629
Epoch 97
Validation prc-auc = 0.315129
Epoch 98
Validation prc-auc = 0.317771
Epoch 99
Loss = 5.1608e-01, PNorm = 66.9382, GNorm = 0.1120, lr_0 = 8.5461e-04
Validation prc-auc = 0.311431
Epoch 100
Validation prc-auc = 0.287877
Epoch 101
Validation prc-auc = 0.288578
Epoch 102
Validation prc-auc = 0.290849
Epoch 103
Validation prc-auc = 0.298201
Epoch 104
Loss = 5.0461e-01, PNorm = 66.9514, GNorm = 96.2703, lr_0 = 8.4730e-04
Validation prc-auc = 0.302098
Epoch 105
Validation prc-auc = 0.307972
Epoch 106
Validation prc-auc = 0.279452
Epoch 107
Validation prc-auc = 0.271956
Epoch 108
Validation prc-auc = 0.267405
Epoch 109
Loss = 3.2650e-04, PNorm = 66.9643, GNorm = 0.8076, lr_0 = 8.4006e-04
Validation prc-auc = 0.301643
Epoch 110
Validation prc-auc = 0.319745
Epoch 111
Validation prc-auc = 0.296461
Epoch 112
Validation prc-auc = 0.255907
Epoch 113
Validation prc-auc = 0.266991
Epoch 114
Loss = 3.0106e+00, PNorm = 66.9777, GNorm = 168.0857, lr_0 = 8.3288e-04
Validation prc-auc = 0.275487
Epoch 115
Validation prc-auc = 0.351924
Epoch 116
Validation prc-auc = 0.356685
Epoch 117
Validation prc-auc = 0.311650
Epoch 118
Validation prc-auc = 0.317268
Epoch 119
Loss = 4.4644e-01, PNorm = 66.9988, GNorm = 0.2348, lr_0 = 8.2576e-04
Validation prc-auc = 0.315772
Epoch 120
Validation prc-auc = 0.302443
Epoch 121
Validation prc-auc = 0.316092
Epoch 122
Validation prc-auc = 0.302340
Epoch 123
Validation prc-auc = 0.279391
Epoch 124
Loss = 1.3036e-01, PNorm = 67.0200, GNorm = 61.0378, lr_0 = 8.1870e-04
Validation prc-auc = 0.266044
Epoch 125
Validation prc-auc = 0.264194
Epoch 126
Validation prc-auc = 0.264020
Epoch 127
Validation prc-auc = 0.297400
Epoch 128
Validation prc-auc = 0.300662
Epoch 129
Loss = 4.8419e-01, PNorm = 67.0371, GNorm = 7.5234, lr_0 = 8.1170e-04
Validation prc-auc = 0.276530
Epoch 130
Validation prc-auc = 0.276256
Epoch 131
Validation prc-auc = 0.285373
Epoch 132
Validation prc-auc = 0.285049
Epoch 133
Validation prc-auc = 0.293577
Epoch 134
Loss = 1.9476e+00, PNorm = 67.0542, GNorm = 129.5363, lr_0 = 8.0476e-04
Validation prc-auc = 0.313196
Epoch 135
Validation prc-auc = 0.314501
Epoch 136
Validation prc-auc = 0.284629
Epoch 137
Validation prc-auc = 0.272122
Epoch 138
Validation prc-auc = 0.270490
Epoch 139
Loss = 5.0697e-01, PNorm = 67.0791, GNorm = 62.3007, lr_0 = 7.9788e-04
Validation prc-auc = 0.284794
Epoch 140
Validation prc-auc = 0.303546
Epoch 141
Validation prc-auc = 0.265405
Epoch 142
Validation prc-auc = 0.321596
Epoch 143
Validation prc-auc = 0.317626
Epoch 144
Loss = 9.2218e-01, PNorm = 67.1034, GNorm = 0.0000, lr_0 = 7.9106e-04
Validation prc-auc = 0.318447
Epoch 145
Validation prc-auc = 0.320403
Epoch 146
Validation prc-auc = 0.341236
Epoch 147
Validation prc-auc = 0.326094
Epoch 148
Validation prc-auc = 0.230514
Epoch 149
Loss = 1.1097e+00, PNorm = 67.1361, GNorm = 339.0964, lr_0 = 7.8430e-04
Validation prc-auc = 0.221238
Epoch 150
Validation prc-auc = 0.341358
Epoch 151
Validation prc-auc = 0.376892
Epoch 152
Validation prc-auc = 0.380865
Epoch 153
Validation prc-auc = 0.351314
Epoch 154
Loss = 2.4856e+00, PNorm = 67.1807, GNorm = 0.0000, lr_0 = 7.7759e-04
Validation prc-auc = 0.358278
Epoch 155
Validation prc-auc = 0.386807
Epoch 156
Validation prc-auc = 0.313470
Epoch 157
Validation prc-auc = 0.318088
Epoch 158
Validation prc-auc = 0.400724
Epoch 159
Loss = 3.9349e+00, PNorm = 67.2259, GNorm = 178.8625, lr_0 = 7.7095e-04
Validation prc-auc = 0.309290
Epoch 160
Validation prc-auc = 0.313453
Epoch 161
Validation prc-auc = 0.317588
Epoch 162
Validation prc-auc = 0.303307
Epoch 163
Validation prc-auc = 0.361657
Epoch 164
Loss = 5.2296e-01, PNorm = 67.2665, GNorm = 95.8355, lr_0 = 7.6436e-04
Validation prc-auc = 0.369216
Epoch 165
Validation prc-auc = 0.377605
Epoch 166
Validation prc-auc = 0.383592
Epoch 167
Validation prc-auc = 0.306183
Epoch 168
Validation prc-auc = 0.316506
Epoch 169
Loss = 2.1843e+00, PNorm = 67.3015, GNorm = 139.0563, lr_0 = 7.5782e-04
Validation prc-auc = 0.310478
Epoch 170
Validation prc-auc = 0.300733
Epoch 171
Validation prc-auc = 0.281085
Epoch 172
Validation prc-auc = 0.278395
Epoch 173
Validation prc-auc = 0.273489
Epoch 174
Loss = 6.2059e-01, PNorm = 67.3300, GNorm = 79.7655, lr_0 = 7.5134e-04
Validation prc-auc = 0.275126
Epoch 175
Validation prc-auc = 0.285550
Epoch 176
Validation prc-auc = 0.293683
Epoch 177
Validation prc-auc = 0.282277
Epoch 178
Validation prc-auc = 0.289935
Epoch 179
Loss = 7.6539e-06, PNorm = 67.3511, GNorm = 0.0149, lr_0 = 7.4492e-04
Validation prc-auc = 0.295265
Epoch 180
Validation prc-auc = 0.295305
Epoch 181
Validation prc-auc = 0.291376
Epoch 182
Validation prc-auc = 0.289899
Epoch 183
Validation prc-auc = 0.315360
Epoch 184
Loss = 1.0483e-01, PNorm = 67.3695, GNorm = 17.6748, lr_0 = 7.3855e-04
Validation prc-auc = 0.305354
Epoch 185
Validation prc-auc = 0.288537
Epoch 186
Validation prc-auc = 0.297823
Epoch 187
Validation prc-auc = 0.308654
Epoch 188
Validation prc-auc = 0.343401
Epoch 189
Loss = 1.3929e+00, PNorm = 67.3854, GNorm = 279.7423, lr_0 = 7.3224e-04
Validation prc-auc = 0.346377
Epoch 190
Validation prc-auc = 0.307923
Epoch 191
Validation prc-auc = 0.328710
Epoch 192
Validation prc-auc = 0.350885
Epoch 193
Validation prc-auc = 0.343100
Epoch 194
Loss = 4.5941e-05, PNorm = 67.4033, GNorm = 0.0000, lr_0 = 7.2598e-04
Validation prc-auc = 0.337966
Epoch 195
Validation prc-auc = 0.336565
Epoch 196
Validation prc-auc = 0.348636
Epoch 197
Validation prc-auc = 0.334698
Epoch 198
Validation prc-auc = 0.346710
Epoch 199
Loss = 2.9910e-01, PNorm = 67.4192, GNorm = 28.9279, lr_0 = 7.1977e-04
Validation prc-auc = 0.338535
Epoch 200
Validation prc-auc = 0.312560
Epoch 201
Validation prc-auc = 0.317054
Epoch 202
Validation prc-auc = 0.315841
Epoch 203
Validation prc-auc = 0.335148
Epoch 204
Loss = 4.3039e-01, PNorm = 67.4393, GNorm = 177.7612, lr_0 = 7.1362e-04
Validation prc-auc = 0.314190
Epoch 205
Validation prc-auc = 0.320311
Epoch 206
Validation prc-auc = 0.320903
Epoch 207
Validation prc-auc = 0.316548
Epoch 208
Validation prc-auc = 0.310816
Epoch 209
Loss = 1.7881e-07, PNorm = 67.4673, GNorm = 0.0006, lr_0 = 7.0752e-04
Validation prc-auc = 0.336403
Epoch 210
Validation prc-auc = 0.304807
Epoch 211
Validation prc-auc = 0.306106
Epoch 212
Validation prc-auc = 0.310102
Epoch 213
Validation prc-auc = 0.307542
Epoch 214
Loss = 1.3066e-01, PNorm = 67.4878, GNorm = 0.0061, lr_0 = 7.0147e-04
Validation prc-auc = 0.303692
Epoch 215
Validation prc-auc = 0.301905
Epoch 216
Validation prc-auc = 0.306656
Epoch 217
Validation prc-auc = 0.299813
Epoch 218
Validation prc-auc = 0.297972
Epoch 219
Loss = 1.1235e-01, PNorm = 67.5009, GNorm = 0.0000, lr_0 = 6.9548e-04
Validation prc-auc = 0.308110
Epoch 220
Validation prc-auc = 0.307010
Epoch 221
Validation prc-auc = 0.302663
Epoch 222
Validation prc-auc = 0.308866
Epoch 223
Validation prc-auc = 0.309678
Epoch 224
Loss = 1.3196e-03, PNorm = 67.5101, GNorm = 0.0000, lr_0 = 6.8953e-04
Validation prc-auc = 0.312412
Epoch 225
Validation prc-auc = 0.302529
Epoch 226
Validation prc-auc = 0.336681
Epoch 227
Validation prc-auc = 0.339047
Epoch 228
Validation prc-auc = 0.348763
Epoch 229
Loss = 3.1765e-01, PNorm = 67.5205, GNorm = 58.2550, lr_0 = 6.8364e-04
Validation prc-auc = 0.332758
Epoch 230
Validation prc-auc = 0.351029
Epoch 231
Validation prc-auc = 0.350127
Epoch 232
Validation prc-auc = 0.329098
Epoch 233
Validation prc-auc = 0.341584
Epoch 234
Loss = 3.0862e-01, PNorm = 67.5329, GNorm = 62.9500, lr_0 = 6.7779e-04
Validation prc-auc = 0.334132
Epoch 235
Validation prc-auc = 0.333226
Epoch 236
Validation prc-auc = 0.298142
Epoch 237
Validation prc-auc = 0.299282
Epoch 238
Validation prc-auc = 0.330126
Epoch 239
Loss = 7.0910e-01, PNorm = 67.5521, GNorm = 138.7604, lr_0 = 6.7200e-04
Validation prc-auc = 0.332982
Epoch 240
Validation prc-auc = 0.317020
Epoch 241
Validation prc-auc = 0.307945
Epoch 242
Validation prc-auc = 0.302516
Epoch 243
Validation prc-auc = 0.302880
Epoch 244
Loss = 1.2180e+00, PNorm = 67.5758, GNorm = 90.6967, lr_0 = 6.6625e-04
Validation prc-auc = 0.307042
Epoch 245
Validation prc-auc = 0.313536
Epoch 246
Validation prc-auc = 0.343660
Epoch 247
Validation prc-auc = 0.340493
Epoch 248
Validation prc-auc = 0.347133
Epoch 249
Loss = 8.1542e-02, PNorm = 67.6045, GNorm = 44.0622, lr_0 = 6.6056e-04
Validation prc-auc = 0.317130
Epoch 250
Validation prc-auc = 0.317086
Epoch 251
Validation prc-auc = 0.288851
Epoch 252
Validation prc-auc = 0.343965
Epoch 253
Validation prc-auc = 0.334376
Epoch 254
Loss = 9.2591e-01, PNorm = 67.6348, GNorm = 142.9507, lr_0 = 6.5491e-04
Validation prc-auc = 0.328234
Epoch 255
Validation prc-auc = 0.332267
Epoch 256
Validation prc-auc = 0.330877
Epoch 257
Validation prc-auc = 0.330859
Epoch 258
Validation prc-auc = 0.276853
Epoch 259
Loss = 1.7532e-01, PNorm = 67.6671, GNorm = 40.2165, lr_0 = 6.4931e-04
Validation prc-auc = 0.289563
Epoch 260
Validation prc-auc = 0.304200
Epoch 261
Validation prc-auc = 0.302254
Epoch 262
Validation prc-auc = 0.336283
Epoch 263
Validation prc-auc = 0.337691
Epoch 264
Loss = 6.5778e-02, PNorm = 67.6944, GNorm = 56.1715, lr_0 = 6.4376e-04
Validation prc-auc = 0.338933
Epoch 265
Validation prc-auc = 0.339620
Epoch 266
Validation prc-auc = 0.327055
Epoch 267
Validation prc-auc = 0.351716
Epoch 268
Validation prc-auc = 0.345681
Epoch 269
Loss = 1.3109e-01, PNorm = 67.7171, GNorm = 18.9083, lr_0 = 6.3826e-04
Validation prc-auc = 0.370456
Epoch 270
Validation prc-auc = 0.368844
Epoch 271
Validation prc-auc = 0.360488
Epoch 272
Validation prc-auc = 0.360232
Epoch 273
Validation prc-auc = 0.323052
Epoch 274
Loss = 3.0936e-01, PNorm = 67.7443, GNorm = 0.7413, lr_0 = 6.3280e-04
Validation prc-auc = 0.327669
Epoch 275
Validation prc-auc = 0.351864
Epoch 276
Validation prc-auc = 0.332189
Epoch 277
Validation prc-auc = 0.333256
Epoch 278
Validation prc-auc = 0.331321
Epoch 279
Loss = 2.7406e-01, PNorm = 67.7753, GNorm = 0.0000, lr_0 = 6.2739e-04
Validation prc-auc = 0.335409
Epoch 280
Validation prc-auc = 0.313448
Epoch 281
Validation prc-auc = 0.344009
Epoch 282
Validation prc-auc = 0.338378
Epoch 283
Validation prc-auc = 0.330256
Epoch 284
Loss = 4.1465e-01, PNorm = 67.8123, GNorm = 75.7825, lr_0 = 6.2203e-04
Validation prc-auc = 0.338163
Epoch 285
Validation prc-auc = 0.347300
Epoch 286
Validation prc-auc = 0.351355
Epoch 287
Validation prc-auc = 0.338806
Epoch 288
Validation prc-auc = 0.320135
Epoch 289
Loss = 4.8075e-01, PNorm = 67.8441, GNorm = 0.0000, lr_0 = 6.1671e-04
Validation prc-auc = 0.305957
Epoch 290
Validation prc-auc = 0.338284
Epoch 291
Validation prc-auc = 0.318725
Epoch 292
Validation prc-auc = 0.319542
Epoch 293
Validation prc-auc = 0.330457
Epoch 294
Loss = 1.5583e+00, PNorm = 67.8795, GNorm = 0.0000, lr_0 = 6.1144e-04
Validation prc-auc = 0.288488
Epoch 295
Validation prc-auc = 0.298408
Epoch 296
Validation prc-auc = 0.304400
Epoch 297
Validation prc-auc = 0.343320
Epoch 298
Validation prc-auc = 0.386067
Epoch 299
Loss = 3.3706e-01, PNorm = 67.9229, GNorm = 194.0868, lr_0 = 6.0621e-04
Validation prc-auc = 0.380132
Model 0 best validation prc-auc = 0.553191 on epoch 1
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.535032
Ensemble test prc-auc = 0.535032
Fold 3
Splitting data with seed 3
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.05, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1300, bias=False)
        (W_h): Linear(in_features=1300, out_features=1300, bias=False)
        (W_o): Linear(in_features=1433, out_features=1300, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=1600, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.05, inplace=False)
    (4): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 5,827,901
Moving model to cuda
Epoch 0
Validation prc-auc = 0.352898
Epoch 1
Validation prc-auc = 0.518635
Epoch 2
Validation prc-auc = 0.313641
Epoch 3
Validation prc-auc = 0.417085
Epoch 4
Loss = 3.0266e+01, PNorm = 66.0913, GNorm = 1192.9891, lr_0 = 6.5000e-04
Validation prc-auc = 0.400259
Epoch 5
Validation prc-auc = 0.440537
Epoch 6
Validation prc-auc = 0.434941
Epoch 7
Validation prc-auc = 0.397981
Epoch 8
Validation prc-auc = 0.352041
Epoch 9
Loss = 1.6631e+01, PNorm = 66.2911, GNorm = 573.5803, lr_0 = 9.9743e-04
Validation prc-auc = 0.343584
Epoch 10
Validation prc-auc = 0.371074
Epoch 11
Validation prc-auc = 0.304575
Epoch 12
Validation prc-auc = 0.299194
Epoch 13
Validation prc-auc = 0.311672
Epoch 14
Loss = 3.6630e+00, PNorm = 66.4841, GNorm = 275.5898, lr_0 = 9.8890e-04
Validation prc-auc = 0.374007
Epoch 15
Validation prc-auc = 0.328017
Epoch 16
Validation prc-auc = 0.265958
Epoch 17
Validation prc-auc = 0.408423
Epoch 18
Validation prc-auc = 0.369203
Epoch 19
Loss = 4.1817e+00, PNorm = 66.5939, GNorm = 265.7234, lr_0 = 9.8045e-04
Validation prc-auc = 0.324306
Epoch 20
Validation prc-auc = 0.310531
Epoch 21
Validation prc-auc = 0.333633
Epoch 22
Validation prc-auc = 0.303323
Epoch 23
Validation prc-auc = 0.269482
Epoch 24
Loss = 1.5867e+00, PNorm = 66.6517, GNorm = 60.4765, lr_0 = 9.7207e-04
Validation prc-auc = 0.289452
Epoch 25
Validation prc-auc = 0.299652
Epoch 26
Validation prc-auc = 0.321484
Epoch 27
Validation prc-auc = 0.301737
Epoch 28
Validation prc-auc = 0.296534
Epoch 29
Loss = 4.3396e+00, PNorm = 66.6840, GNorm = 118.5074, lr_0 = 9.6376e-04
Validation prc-auc = 0.290877
Epoch 30
Validation prc-auc = 0.267392
Epoch 31
Validation prc-auc = 0.270084
Epoch 32
Validation prc-auc = 0.282772
Epoch 33
Validation prc-auc = 0.291836
Epoch 34
Loss = 5.0861e+00, PNorm = 66.7060, GNorm = 43.9083, lr_0 = 9.5552e-04
Validation prc-auc = 0.295376
Epoch 35
Validation prc-auc = 0.280021
Epoch 36
Validation prc-auc = 0.300648
Epoch 37
Validation prc-auc = 0.320520
Epoch 38
Validation prc-auc = 0.311002
Epoch 39
Loss = 1.5912e+00, PNorm = 66.7219, GNorm = 190.5019, lr_0 = 9.4735e-04
Validation prc-auc = 0.329631
Epoch 40
Validation prc-auc = 0.325327
Epoch 41
Validation prc-auc = 0.331031
Epoch 42
Validation prc-auc = 0.311335
Epoch 43
Validation prc-auc = 0.310831
Epoch 44
Loss = 5.3092e-01, PNorm = 66.7368, GNorm = 45.4770, lr_0 = 9.3925e-04
Validation prc-auc = 0.304647
Epoch 45
Validation prc-auc = 0.341612
Epoch 46
Validation prc-auc = 0.311351
Epoch 47
Validation prc-auc = 0.307842
Epoch 48
Validation prc-auc = 0.346800
Epoch 49
Loss = 3.3116e+00, PNorm = 66.7500, GNorm = 315.2597, lr_0 = 9.3122e-04
Validation prc-auc = 0.348101
Epoch 50
Validation prc-auc = 0.319039
Epoch 51
Validation prc-auc = 0.320692
Epoch 52
Validation prc-auc = 0.348422
Epoch 53
Validation prc-auc = 0.323507
Epoch 54
Loss = 1.3053e+00, PNorm = 66.7648, GNorm = 337.1000, lr_0 = 9.2326e-04
Validation prc-auc = 0.306610
Epoch 55
Validation prc-auc = 0.307722
Epoch 56
Validation prc-auc = 0.303263
Epoch 57
Validation prc-auc = 0.334151
Epoch 58
Validation prc-auc = 0.308833
Epoch 59
Loss = 7.7999e-01, PNorm = 66.7789, GNorm = 191.8878, lr_0 = 9.1537e-04
Validation prc-auc = 0.288685
Epoch 60
Validation prc-auc = 0.296422
Epoch 61
Validation prc-auc = 0.279015
Epoch 62
Validation prc-auc = 0.299518
Epoch 63
Validation prc-auc = 0.288942
Epoch 64
Loss = 2.0221e+00, PNorm = 66.7923, GNorm = 63.0076, lr_0 = 9.0754e-04
Validation prc-auc = 0.285000
Epoch 65
Validation prc-auc = 0.274498
Epoch 66
Validation prc-auc = 0.290312
Epoch 67
Validation prc-auc = 0.286027
Epoch 68
Validation prc-auc = 0.241033
Epoch 69
Loss = 4.8772e-01, PNorm = 66.8042, GNorm = 75.2525, lr_0 = 8.9978e-04
Validation prc-auc = 0.273875
Epoch 70
Validation prc-auc = 0.287266
Epoch 71
Validation prc-auc = 0.279240
Epoch 72
Validation prc-auc = 0.335367
Epoch 73
Validation prc-auc = 0.341710
Epoch 74
Loss = 1.4149e+00, PNorm = 66.8202, GNorm = 87.9688, lr_0 = 8.9209e-04
Validation prc-auc = 0.287958
Epoch 75
Validation prc-auc = 0.323834
Epoch 76
Validation prc-auc = 0.294748
Epoch 77
Validation prc-auc = 0.267789
Epoch 78
Validation prc-auc = 0.331386
Epoch 79
Loss = 9.2470e-01, PNorm = 66.8390, GNorm = 108.2670, lr_0 = 8.8447e-04
Validation prc-auc = 0.306920
Epoch 80
Validation prc-auc = 0.315615
Epoch 81
Validation prc-auc = 0.318847
Epoch 82
Validation prc-auc = 0.301528
Epoch 83
Validation prc-auc = 0.278656
Epoch 84
Loss = 1.2195e+00, PNorm = 66.8593, GNorm = 195.3375, lr_0 = 8.7691e-04
Validation prc-auc = 0.315166
Epoch 85
Validation prc-auc = 0.289293
Epoch 86
Validation prc-auc = 0.321474
Epoch 87
Validation prc-auc = 0.289499
Epoch 88
Validation prc-auc = 0.283956
Epoch 89
Loss = 1.7853e+00, PNorm = 66.8868, GNorm = 300.6863, lr_0 = 8.6941e-04
Validation prc-auc = 0.261135
Epoch 90
Validation prc-auc = 0.204907
Epoch 91
Validation prc-auc = 0.273411
Epoch 92
Validation prc-auc = 0.247280
Epoch 93
Validation prc-auc = 0.241900
Epoch 94
Loss = 4.6178e-01, PNorm = 66.9041, GNorm = 86.5348, lr_0 = 8.6198e-04
Validation prc-auc = 0.270221
Epoch 95
Validation prc-auc = 0.267390
Epoch 96
Validation prc-auc = 0.279188
Epoch 97
Validation prc-auc = 0.269394
Epoch 98
Validation prc-auc = 0.298112
Epoch 99
Loss = 2.6769e-01, PNorm = 66.9168, GNorm = 45.2438, lr_0 = 8.5461e-04
Validation prc-auc = 0.291840
Epoch 100
Validation prc-auc = 0.319881
Epoch 101
Validation prc-auc = 0.297545
Epoch 102
Validation prc-auc = 0.288569
Epoch 103
Validation prc-auc = 0.276209
Epoch 104
Loss = 1.7885e+00, PNorm = 66.9295, GNorm = 316.7372, lr_0 = 8.4730e-04
Validation prc-auc = 0.265647
Epoch 105
Validation prc-auc = 0.276770
Epoch 106
Validation prc-auc = 0.295189
Epoch 107
Validation prc-auc = 0.262305
Epoch 108
Validation prc-auc = 0.255644
Epoch 109
Loss = 1.8885e+00, PNorm = 66.9498, GNorm = 83.6515, lr_0 = 8.4006e-04
Validation prc-auc = 0.245170
Epoch 110
Validation prc-auc = 0.251468
Epoch 111
Validation prc-auc = 0.249878
Epoch 112
Validation prc-auc = 0.243277
Epoch 113
Validation prc-auc = 0.277669
Epoch 114
Loss = 1.9482e+00, PNorm = 66.9672, GNorm = 147.3512, lr_0 = 8.3288e-04
Validation prc-auc = 0.282992
Epoch 115
Validation prc-auc = 0.269752
Epoch 116
Validation prc-auc = 0.283131
Epoch 117
Validation prc-auc = 0.274612
Epoch 118
Validation prc-auc = 0.305075
Epoch 119
Loss = 1.2586e-01, PNorm = 66.9854, GNorm = 76.3601, lr_0 = 8.2576e-04
Validation prc-auc = 0.360152
Epoch 120
Validation prc-auc = 0.333223
Epoch 121
Validation prc-auc = 0.271687
Epoch 122
Validation prc-auc = 0.281800
Epoch 123
Validation prc-auc = 0.275343
Epoch 124
Loss = 6.1815e-01, PNorm = 67.0005, GNorm = 40.9295, lr_0 = 8.1870e-04
Validation prc-auc = 0.282086
Epoch 125
Validation prc-auc = 0.286092
Epoch 126
Validation prc-auc = 0.273894
Epoch 127
Validation prc-auc = 0.274065
Epoch 128
Validation prc-auc = 0.263966
Epoch 129
Loss = 6.4639e-01, PNorm = 67.0142, GNorm = 154.7889, lr_0 = 8.1170e-04
Validation prc-auc = 0.294519
Epoch 130
Validation prc-auc = 0.292221
Epoch 131
Validation prc-auc = 0.264338
Epoch 132
Validation prc-auc = 0.267294
Epoch 133
Validation prc-auc = 0.264782
Epoch 134
Loss = 1.8494e-01, PNorm = 67.0244, GNorm = 0.0005, lr_0 = 8.0476e-04
Validation prc-auc = 0.297563
Epoch 135
Validation prc-auc = 0.324332
Epoch 136
Validation prc-auc = 0.319409
Epoch 137
Validation prc-auc = 0.288216
Epoch 138
Validation prc-auc = 0.291597
Epoch 139
Loss = 9.7807e-03, PNorm = 67.0343, GNorm = 23.2832, lr_0 = 7.9788e-04
Validation prc-auc = 0.298302
Epoch 140
Validation prc-auc = 0.301737
Epoch 141
Validation prc-auc = 0.311231
Epoch 142
Validation prc-auc = 0.303190
Epoch 143
Validation prc-auc = 0.306099
Epoch 144
Loss = 3.4577e-02, PNorm = 67.0440, GNorm = 73.8018, lr_0 = 7.9106e-04
Validation prc-auc = 0.308062
Epoch 145
Validation prc-auc = 0.280494
Epoch 146
Validation prc-auc = 0.272921
Epoch 147
Validation prc-auc = 0.278126
Epoch 148
Validation prc-auc = 0.302983
Epoch 149
Loss = 2.6072e+00, PNorm = 67.0572, GNorm = 256.6830, lr_0 = 7.8430e-04
Validation prc-auc = 0.300008
Epoch 150
Validation prc-auc = 0.267407
Epoch 151
Validation prc-auc = 0.281212
Epoch 152
Validation prc-auc = 0.284729
Epoch 153
Validation prc-auc = 0.277338
Epoch 154
Loss = 3.2739e-03, PNorm = 67.0713, GNorm = 22.4701, lr_0 = 7.7759e-04
Validation prc-auc = 0.330856
Epoch 155
Validation prc-auc = 0.332541
Epoch 156
Validation prc-auc = 0.347401
Epoch 157
Validation prc-auc = 0.300618
Epoch 158
Validation prc-auc = 0.291453
Epoch 159
Loss = 3.4280e-01, PNorm = 67.0849, GNorm = 121.8338, lr_0 = 7.7095e-04
Validation prc-auc = 0.297402
Epoch 160
Validation prc-auc = 0.295623
Epoch 161
Validation prc-auc = 0.328335
Epoch 162
Validation prc-auc = 0.310923
Epoch 163
Validation prc-auc = 0.310903
Epoch 164
Loss = 1.3446e+00, PNorm = 67.0956, GNorm = 195.3544, lr_0 = 7.6436e-04
Validation prc-auc = 0.291552
Epoch 165
Validation prc-auc = 0.237688
Epoch 166
Validation prc-auc = 0.318765
Epoch 167
Validation prc-auc = 0.303055
Epoch 168
Validation prc-auc = 0.295792
Epoch 169
Loss = 2.3348e-02, PNorm = 67.1128, GNorm = 102.1479, lr_0 = 7.5782e-04
Validation prc-auc = 0.331581
Epoch 170
Validation prc-auc = 0.291483
Epoch 171
Validation prc-auc = 0.304803
Epoch 172
Validation prc-auc = 0.314888
Epoch 173
Validation prc-auc = 0.298733
Epoch 174
Loss = 3.5594e-01, PNorm = 67.1331, GNorm = 121.4651, lr_0 = 7.5134e-04
Validation prc-auc = 0.294688
Epoch 175
Validation prc-auc = 0.298270
Epoch 176
Validation prc-auc = 0.290117
Epoch 177
Validation prc-auc = 0.297577
Epoch 178
Validation prc-auc = 0.269138
Epoch 179
Loss = 0.0000e+00, PNorm = 67.1480, GNorm = 0.0000, lr_0 = 7.4492e-04
Validation prc-auc = 0.269630
Epoch 180
Validation prc-auc = 0.294409
Epoch 181
Validation prc-auc = 0.304192
Epoch 182
Validation prc-auc = 0.293838
Epoch 183
Validation prc-auc = 0.287038
Epoch 184
Loss = 8.9451e-02, PNorm = 67.1578, GNorm = 51.3232, lr_0 = 7.3855e-04
Validation prc-auc = 0.273655
Epoch 185
Validation prc-auc = 0.267273
Epoch 186
Validation prc-auc = 0.269430
Epoch 187
Validation prc-auc = 0.286521
Epoch 188
Validation prc-auc = 0.304785
Epoch 189
Loss = 9.9099e-02, PNorm = 67.1626, GNorm = 0.0028, lr_0 = 7.3224e-04
Validation prc-auc = 0.299605
Epoch 190
Validation prc-auc = 0.318082
Epoch 191
Validation prc-auc = 0.313698
Epoch 192
Validation prc-auc = 0.314432
Epoch 193
Validation prc-auc = 0.320483
Epoch 194
Loss = 9.2025e-07, PNorm = 67.1695, GNorm = 0.0056, lr_0 = 7.2598e-04
Validation prc-auc = 0.314110
Epoch 195
Validation prc-auc = 0.328600
Epoch 196
Validation prc-auc = 0.303924
Epoch 197
Validation prc-auc = 0.262342
Epoch 198
Validation prc-auc = 0.290025
Epoch 199
Loss = 1.4273e-03, PNorm = 67.1788, GNorm = 0.0003, lr_0 = 7.1977e-04
Validation prc-auc = 0.283427
Epoch 200
Validation prc-auc = 0.278220
Epoch 201
Validation prc-auc = 0.281570
Epoch 202
Validation prc-auc = 0.284162
Epoch 203
Validation prc-auc = 0.294966
Epoch 204
Loss = 3.3099e-02, PNorm = 67.1903, GNorm = 0.0000, lr_0 = 7.1362e-04
Validation prc-auc = 0.289113
Epoch 205
Validation prc-auc = 0.301520
Epoch 206
Validation prc-auc = 0.313182
Epoch 207
Validation prc-auc = 0.312538
Epoch 208
Validation prc-auc = 0.301113
Epoch 209
Loss = 4.2964e-02, PNorm = 67.2037, GNorm = 0.6846, lr_0 = 7.0752e-04
Validation prc-auc = 0.298833
Epoch 210
Validation prc-auc = 0.298014
Epoch 211
Validation prc-auc = 0.308547
Epoch 212
Validation prc-auc = 0.333992
Epoch 213
Validation prc-auc = 0.336234
Epoch 214
Loss = 1.7385e-01, PNorm = 67.2137, GNorm = 0.0003, lr_0 = 7.0147e-04
Validation prc-auc = 0.311284
Epoch 215
Validation prc-auc = 0.308541
Epoch 216
Validation prc-auc = 0.307814
Epoch 217
Validation prc-auc = 0.315424
Epoch 218
Validation prc-auc = 0.326085
Epoch 219
Loss = 1.7959e-01, PNorm = 67.2269, GNorm = 33.5546, lr_0 = 6.9548e-04
Validation prc-auc = 0.316272
Epoch 220
Validation prc-auc = 0.335462
Epoch 221
Validation prc-auc = 0.331389
Epoch 222
Validation prc-auc = 0.305936
Epoch 223
Validation prc-auc = 0.342632
Epoch 224
Loss = 8.5597e-02, PNorm = 67.2566, GNorm = 32.2340, lr_0 = 6.8953e-04
Validation prc-auc = 0.323865
Epoch 225
Validation prc-auc = 0.327729
Epoch 226
Validation prc-auc = 0.345694
Epoch 227
Validation prc-auc = 0.350730
Epoch 228
Validation prc-auc = 0.338422
Epoch 229
Loss = 1.6712e-05, PNorm = 67.2894, GNorm = 0.0080, lr_0 = 6.8364e-04
Validation prc-auc = 0.306153
Epoch 230
Validation prc-auc = 0.306383
Epoch 231
Validation prc-auc = 0.295824
Epoch 232
Validation prc-auc = 0.291841
Epoch 233
Validation prc-auc = 0.318492
Epoch 234
Loss = 2.1765e+00, PNorm = 67.3054, GNorm = 140.3676, lr_0 = 6.7779e-04
Validation prc-auc = 0.309859
Epoch 235
Validation prc-auc = 0.280336
Epoch 236
Validation prc-auc = 0.291704
Epoch 237
Validation prc-auc = 0.270567
Epoch 238
Validation prc-auc = 0.278368
Epoch 239
Loss = 7.3847e-02, PNorm = 67.3267, GNorm = 8.8198, lr_0 = 6.7200e-04
Validation prc-auc = 0.274754
Epoch 240
Validation prc-auc = 0.273026
Epoch 241
Validation prc-auc = 0.275130
Epoch 242
Validation prc-auc = 0.272893
Epoch 243
Validation prc-auc = 0.266283
Epoch 244
Loss = 2.7116e-02, PNorm = 67.3429, GNorm = 92.8233, lr_0 = 6.6625e-04
Validation prc-auc = 0.268856
Epoch 245
Validation prc-auc = 0.265604
Epoch 246
Validation prc-auc = 0.326734
Epoch 247
Validation prc-auc = 0.306042
Epoch 248
Validation prc-auc = 0.282380
Epoch 249
Loss = 1.5933e-03, PNorm = 67.3529, GNorm = 8.3723, lr_0 = 6.6056e-04
Validation prc-auc = 0.284784
Epoch 250
Validation prc-auc = 0.280167
Epoch 251
Validation prc-auc = 0.310216
Epoch 252
Validation prc-auc = 0.310771
Epoch 253
Validation prc-auc = 0.300456
Epoch 254
Loss = 4.4419e-01, PNorm = 67.3755, GNorm = 69.7358, lr_0 = 6.5491e-04
Validation prc-auc = 0.342282
Epoch 255
Validation prc-auc = 0.330471
Epoch 256
Validation prc-auc = 0.330772
Epoch 257
Validation prc-auc = 0.332397
Epoch 258
Validation prc-auc = 0.350044
Epoch 259
Loss = 4.5870e-03, PNorm = 67.4010, GNorm = 23.1350, lr_0 = 6.4931e-04
Validation prc-auc = 0.323126
Epoch 260
Validation prc-auc = 0.334360
Epoch 261
Validation prc-auc = 0.336560
Epoch 262
Validation prc-auc = 0.306316
Epoch 263
Validation prc-auc = 0.320152
Epoch 264
Loss = 1.9669e-07, PNorm = 67.4280, GNorm = 0.0012, lr_0 = 6.4376e-04
Validation prc-auc = 0.339434
Epoch 265
Validation prc-auc = 0.336047
Epoch 266
Validation prc-auc = 0.324323
Epoch 267
Validation prc-auc = 0.339526
Epoch 268
Validation prc-auc = 0.279802
Epoch 269
Loss = 2.2115e-02, PNorm = 67.4517, GNorm = 54.7116, lr_0 = 6.3826e-04
Validation prc-auc = 0.291886
Epoch 270
Validation prc-auc = 0.281103
Epoch 271
Validation prc-auc = 0.287160
Epoch 272
Validation prc-auc = 0.309609
Epoch 273
Validation prc-auc = 0.332701
Epoch 274
Loss = 3.3850e-02, PNorm = 67.4764, GNorm = 0.0000, lr_0 = 6.3280e-04
Validation prc-auc = 0.336439
Epoch 275
Validation prc-auc = 0.324459
Epoch 276
Validation prc-auc = 0.307394
Epoch 277
Validation prc-auc = 0.333583
Epoch 278
Validation prc-auc = 0.332763
Epoch 279
Loss = 0.0000e+00, PNorm = 67.5022, GNorm = 0.0000, lr_0 = 6.2739e-04
Validation prc-auc = 0.331818
Epoch 280
Validation prc-auc = 0.318802
Epoch 281
Validation prc-auc = 0.334990
Epoch 282
Validation prc-auc = 0.338053
Epoch 283
Validation prc-auc = 0.328851
Epoch 284
Loss = 3.5829e-01, PNorm = 67.5255, GNorm = 0.0000, lr_0 = 6.2203e-04
Validation prc-auc = 0.330565
Epoch 285
Validation prc-auc = 0.296832
Epoch 286
Validation prc-auc = 0.276924
Epoch 287
Validation prc-auc = 0.275613
Epoch 288
Validation prc-auc = 0.288968
Epoch 289
Loss = 4.1971e-01, PNorm = 67.5518, GNorm = 143.0009, lr_0 = 6.1671e-04
Validation prc-auc = 0.308130
Epoch 290
Validation prc-auc = 0.308879
Epoch 291
Validation prc-auc = 0.292692
Epoch 292
Validation prc-auc = 0.303937
Epoch 293
Validation prc-auc = 0.299127
Epoch 294
Loss = 4.7788e-04, PNorm = 67.6058, GNorm = 1.7770, lr_0 = 6.1144e-04
Validation prc-auc = 0.320986
Epoch 295
Validation prc-auc = 0.313899
Epoch 296
Validation prc-auc = 0.307451
Epoch 297
Validation prc-auc = 0.339752
Epoch 298
Validation prc-auc = 0.350584
Epoch 299
Loss = 5.3012e-01, PNorm = 67.6363, GNorm = 28.8412, lr_0 = 6.0621e-04
Validation prc-auc = 0.353226
Model 0 best validation prc-auc = 0.518635 on epoch 1
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.535484
Ensemble test prc-auc = 0.535484
Fold 4
Splitting data with seed 4
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.05, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1300, bias=False)
        (W_h): Linear(in_features=1300, out_features=1300, bias=False)
        (W_o): Linear(in_features=1433, out_features=1300, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=1600, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.05, inplace=False)
    (4): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 5,827,901
Moving model to cuda
Epoch 0
Validation prc-auc = 0.321953
Epoch 1
Validation prc-auc = 0.520022
Epoch 2
Validation prc-auc = 0.319919
Epoch 3
Validation prc-auc = 0.367917
Epoch 4
Loss = 2.2668e+01, PNorm = 66.0936, GNorm = 864.8954, lr_0 = 6.5000e-04
Validation prc-auc = 0.371110
Epoch 5
Validation prc-auc = 0.388197
Epoch 6
Validation prc-auc = 0.374773
Epoch 7
Validation prc-auc = 0.314799
Epoch 8
Validation prc-auc = 0.306123
Epoch 9
Loss = 7.6197e+00, PNorm = 66.2960, GNorm = 283.4926, lr_0 = 9.9743e-04
Validation prc-auc = 0.324663
Epoch 10
Validation prc-auc = 0.436977
Epoch 11
Validation prc-auc = 0.274946
Epoch 12
Validation prc-auc = 0.260566
Epoch 13
Validation prc-auc = 0.260828
Epoch 14
Loss = 5.1528e+00, PNorm = 66.4931, GNorm = 149.5670, lr_0 = 9.8890e-04
Validation prc-auc = 0.300506
Epoch 15
Validation prc-auc = 0.302912
Epoch 16
Validation prc-auc = 0.308513
Epoch 17
Validation prc-auc = 0.286401
Epoch 18
Validation prc-auc = 0.314969
Epoch 19
Loss = 7.0094e+00, PNorm = 66.6089, GNorm = 723.1280, lr_0 = 9.8045e-04
Validation prc-auc = 0.318451
Epoch 20
Validation prc-auc = 0.315721
Epoch 21
Validation prc-auc = 0.319328
Epoch 22
Validation prc-auc = 0.266652
Epoch 23
Validation prc-auc = 0.259187
Epoch 24
Loss = 2.5992e+00, PNorm = 66.6710, GNorm = 109.4015, lr_0 = 9.7207e-04
Validation prc-auc = 0.283264
Epoch 25
Validation prc-auc = 0.278180
Epoch 26
Validation prc-auc = 0.286742
Epoch 27
Validation prc-auc = 0.329656
Epoch 28
Validation prc-auc = 0.328125
Epoch 29
Loss = 2.4404e+00, PNorm = 66.7064, GNorm = 238.2825, lr_0 = 9.6376e-04
Validation prc-auc = 0.284501
Epoch 30
Validation prc-auc = 0.327556
Epoch 31
Validation prc-auc = 0.366867
Epoch 32
Validation prc-auc = 0.284831
Epoch 33
Validation prc-auc = 0.282356
Epoch 34
Loss = 2.3935e+00, PNorm = 66.7308, GNorm = 117.7371, lr_0 = 9.5552e-04
Validation prc-auc = 0.278358
Epoch 35
Validation prc-auc = 0.300872
Epoch 36
Validation prc-auc = 0.328000
Epoch 37
Validation prc-auc = 0.285330
Epoch 38
Validation prc-auc = 0.289431
Epoch 39
Loss = 1.2107e+00, PNorm = 66.7510, GNorm = 242.3462, lr_0 = 9.4735e-04
Validation prc-auc = 0.304044
Epoch 40
Validation prc-auc = 0.302459
Epoch 41
Validation prc-auc = 0.346043
Epoch 42
Validation prc-auc = 0.328177
Epoch 43
Validation prc-auc = 0.294670
Epoch 44
Loss = 2.3073e+00, PNorm = 66.7701, GNorm = 289.0854, lr_0 = 9.3925e-04
Validation prc-auc = 0.300605
Epoch 45
Validation prc-auc = 0.292307
Epoch 46
Validation prc-auc = 0.340561
Epoch 47
Validation prc-auc = 0.357677
Epoch 48
Validation prc-auc = 0.280358
Epoch 49
Loss = 3.1135e+00, PNorm = 66.7864, GNorm = 296.5344, lr_0 = 9.3122e-04
Validation prc-auc = 0.323331
Epoch 50
Validation prc-auc = 0.297920
Epoch 51
Validation prc-auc = 0.306295
Epoch 52
Validation prc-auc = 0.282395
Epoch 53
Validation prc-auc = 0.292348
Epoch 54
Loss = 8.7301e-01, PNorm = 66.8092, GNorm = 0.0008, lr_0 = 9.2326e-04
Validation prc-auc = 0.274156
Epoch 55
Validation prc-auc = 0.263619
Epoch 56
Validation prc-auc = 0.262150
Epoch 57
Validation prc-auc = 0.259094
Epoch 58
Validation prc-auc = 0.266533
Epoch 59
Loss = 3.1595e+00, PNorm = 66.8283, GNorm = 285.7456, lr_0 = 9.1537e-04
Validation prc-auc = 0.258526
Epoch 60
Validation prc-auc = 0.278047
Epoch 61
Validation prc-auc = 0.253813
Epoch 62
Validation prc-auc = 0.244204
Epoch 63
Validation prc-auc = 0.264398
Epoch 64
Loss = 1.9420e-01, PNorm = 66.8458, GNorm = 44.5614, lr_0 = 9.0754e-04
Validation prc-auc = 0.301679
Epoch 65
Validation prc-auc = 0.295898
Epoch 66
Validation prc-auc = 0.318768
Epoch 67
Validation prc-auc = 0.315016
Epoch 68
Validation prc-auc = 0.306334
Epoch 69
Loss = 9.3429e-01, PNorm = 66.8625, GNorm = 0.0703, lr_0 = 8.9978e-04
Validation prc-auc = 0.339664
Epoch 70
Validation prc-auc = 0.346212
Epoch 71
Validation prc-auc = 0.319803
Epoch 72
Validation prc-auc = 0.306206
Epoch 73
Validation prc-auc = 0.309914
Epoch 74
Loss = 7.0998e-01, PNorm = 66.8839, GNorm = 71.7504, lr_0 = 8.9209e-04
Validation prc-auc = 0.289967
Epoch 75
Validation prc-auc = 0.319922
Epoch 76
Validation prc-auc = 0.310940
Epoch 77
Validation prc-auc = 0.319262
Epoch 78
Validation prc-auc = 0.338579
Epoch 79
Loss = 3.8848e-01, PNorm = 66.9032, GNorm = 148.5451, lr_0 = 8.8447e-04
Validation prc-auc = 0.327746
Epoch 80
Validation prc-auc = 0.329256
Epoch 81
Validation prc-auc = 0.312280
Epoch 82
Validation prc-auc = 0.320749
Epoch 83
Validation prc-auc = 0.291045
Epoch 84
Loss = 6.4247e-01, PNorm = 66.9249, GNorm = 55.4904, lr_0 = 8.7691e-04
Validation prc-auc = 0.279351
Epoch 85
Validation prc-auc = 0.261825
Epoch 86
Validation prc-auc = 0.268205
Epoch 87
Validation prc-auc = 0.266595
Epoch 88
Validation prc-auc = 0.295911
Epoch 89
Loss = 1.2941e+00, PNorm = 66.9389, GNorm = 218.8691, lr_0 = 8.6941e-04
Validation prc-auc = 0.303700
Epoch 90
Validation prc-auc = 0.305547
Epoch 91
Validation prc-auc = 0.335858
Epoch 92
Validation prc-auc = 0.340801
Epoch 93
Validation prc-auc = 0.300240
Epoch 94
Loss = 3.6075e-01, PNorm = 66.9559, GNorm = 32.9853, lr_0 = 8.6198e-04
Validation prc-auc = 0.313546
Epoch 95
Validation prc-auc = 0.305670
Epoch 96
Validation prc-auc = 0.308689
Epoch 97
Validation prc-auc = 0.331229
Epoch 98
Validation prc-auc = 0.317195
Epoch 99
Loss = 7.4501e-01, PNorm = 66.9770, GNorm = 0.0000, lr_0 = 8.5461e-04
Validation prc-auc = 0.309013
Epoch 100
Validation prc-auc = 0.316736
Epoch 101
Validation prc-auc = 0.325525
Epoch 102
Validation prc-auc = 0.297864
Epoch 103
Validation prc-auc = 0.286628
Epoch 104
Loss = 1.0115e+00, PNorm = 66.9977, GNorm = 216.3536, lr_0 = 8.4730e-04
Validation prc-auc = 0.296395
Epoch 105
Validation prc-auc = 0.307673
Epoch 106
Validation prc-auc = 0.292146
Epoch 107
Validation prc-auc = 0.338070
Epoch 108
Validation prc-auc = 0.353949
Epoch 109
Loss = 4.9703e-01, PNorm = 67.0157, GNorm = 73.3950, lr_0 = 8.4006e-04
Validation prc-auc = 0.342064
Epoch 110
Validation prc-auc = 0.357831
Epoch 111
Validation prc-auc = 0.360658
Epoch 112
Validation prc-auc = 0.352570
Epoch 113
Validation prc-auc = 0.356506
Epoch 114
Loss = 9.6273e-01, PNorm = 67.0332, GNorm = 0.2255, lr_0 = 8.3288e-04
Validation prc-auc = 0.305048
Epoch 115
Validation prc-auc = 0.292546
Epoch 116
Validation prc-auc = 0.277892
Epoch 117
Validation prc-auc = 0.256161
Epoch 118
Validation prc-auc = 0.262952
Epoch 119
Loss = 7.8056e-01, PNorm = 67.0535, GNorm = 51.4171, lr_0 = 8.2576e-04
Validation prc-auc = 0.263289
Epoch 120
Validation prc-auc = 0.271429
Epoch 121
Validation prc-auc = 0.269479
Epoch 122
Validation prc-auc = 0.264455
Epoch 123
Validation prc-auc = 0.277222
Epoch 124
Loss = 4.4107e-08, PNorm = 67.0696, GNorm = 0.0000, lr_0 = 8.1870e-04
Validation prc-auc = 0.280778
Epoch 125
Validation prc-auc = 0.281970
Epoch 126
Validation prc-auc = 0.282713
Epoch 127
Validation prc-auc = 0.287545
Epoch 128
Validation prc-auc = 0.321243
Epoch 129
Loss = 1.4305e-08, PNorm = 67.0845, GNorm = 0.0001, lr_0 = 8.1170e-04
Validation prc-auc = 0.307681
Epoch 130
Validation prc-auc = 0.281602
Epoch 131
Validation prc-auc = 0.282625
Epoch 132
Validation prc-auc = 0.288464
Epoch 133
Validation prc-auc = 0.291066
Epoch 134
Loss = 3.2137e-01, PNorm = 67.0946, GNorm = 81.7620, lr_0 = 8.0476e-04
Validation prc-auc = 0.281445
Epoch 135
Validation prc-auc = 0.277961
Epoch 136
Validation prc-auc = 0.303195
Epoch 137
Validation prc-auc = 0.344306
Epoch 138
Validation prc-auc = 0.368447
Epoch 139
Loss = 1.5524e-01, PNorm = 67.1076, GNorm = 0.4014, lr_0 = 7.9788e-04
Validation prc-auc = 0.302651
Epoch 140
Validation prc-auc = 0.329370
Epoch 141
Validation prc-auc = 0.320740
Epoch 142
Validation prc-auc = 0.357719
Epoch 143
Validation prc-auc = 0.344663
Epoch 144
Loss = 1.1836e-01, PNorm = 67.1181, GNorm = 1.0629, lr_0 = 7.9106e-04
Validation prc-auc = 0.336231
Epoch 145
Validation prc-auc = 0.305349
Epoch 146
Validation prc-auc = 0.287500
Epoch 147
Validation prc-auc = 0.291173
Epoch 148
Validation prc-auc = 0.262315
Epoch 149
Loss = 2.1785e+00, PNorm = 67.1381, GNorm = 122.2522, lr_0 = 7.8430e-04
Validation prc-auc = 0.263921
Epoch 150
Validation prc-auc = 0.286993
Epoch 151
Validation prc-auc = 0.313789
Epoch 152
Validation prc-auc = 0.327553
Epoch 153
Validation prc-auc = 0.321272
Epoch 154
Loss = 3.3215e-01, PNorm = 67.1660, GNorm = 45.8205, lr_0 = 7.7759e-04
Validation prc-auc = 0.330838
Epoch 155
Validation prc-auc = 0.337320
Epoch 156
Validation prc-auc = 0.343919
Epoch 157
Validation prc-auc = 0.324236
Epoch 158
Validation prc-auc = 0.309877
Epoch 159
Loss = 2.7075e-01, PNorm = 67.1974, GNorm = 51.4480, lr_0 = 7.7095e-04
Validation prc-auc = 0.313406
Epoch 160
Validation prc-auc = 0.322386
Epoch 161
Validation prc-auc = 0.329761
Epoch 162
Validation prc-auc = 0.323645
Epoch 163
Validation prc-auc = 0.337939
Epoch 164
Loss = 4.3958e-01, PNorm = 67.2148, GNorm = 154.8762, lr_0 = 7.6436e-04
Validation prc-auc = 0.335689
Epoch 165
Validation prc-auc = 0.311004
Epoch 166
Validation prc-auc = 0.280740
Epoch 167
Validation prc-auc = 0.279300
Epoch 168
Validation prc-auc = 0.273950
Epoch 169
Loss = 5.9308e-01, PNorm = 67.2297, GNorm = 120.6190, lr_0 = 7.5782e-04
Validation prc-auc = 0.285470
Epoch 170
Validation prc-auc = 0.305199
Epoch 171
Validation prc-auc = 0.313616
Epoch 172
Validation prc-auc = 0.321672
Epoch 173
Validation prc-auc = 0.331199
Epoch 174
Loss = 2.1593e-01, PNorm = 67.2566, GNorm = 2.0874, lr_0 = 7.5134e-04
Validation prc-auc = 0.354098
Epoch 175
Validation prc-auc = 0.356431
Epoch 176
Validation prc-auc = 0.346262
Epoch 177
Validation prc-auc = 0.301554
Epoch 178
Validation prc-auc = 0.331850
Epoch 179
Loss = 5.9986e-01, PNorm = 67.2890, GNorm = 26.7030, lr_0 = 7.4492e-04
Validation prc-auc = 0.331115
Epoch 180
Validation prc-auc = 0.273127
Epoch 181
Validation prc-auc = 0.289795
Epoch 182
Validation prc-auc = 0.317728
Epoch 183
Validation prc-auc = 0.322814
Epoch 184
Loss = 3.6234e-01, PNorm = 67.3137, GNorm = 77.8158, lr_0 = 7.3855e-04
Validation prc-auc = 0.328881
Epoch 185
Validation prc-auc = 0.327525
Epoch 186
Validation prc-auc = 0.308646
Epoch 187
Validation prc-auc = 0.328584
Epoch 188
Validation prc-auc = 0.335676
Epoch 189
Loss = 4.8949e-01, PNorm = 67.3344, GNorm = 0.6333, lr_0 = 7.3224e-04
Validation prc-auc = 0.324410
Epoch 190
Validation prc-auc = 0.313216
Epoch 191
Validation prc-auc = 0.314835
Epoch 192
Validation prc-auc = 0.331036
Epoch 193
Validation prc-auc = 0.320029
Epoch 194
Loss = 4.0645e-01, PNorm = 67.3538, GNorm = 128.6984, lr_0 = 7.2598e-04
Validation prc-auc = 0.278167
Epoch 195
Validation prc-auc = 0.306016
Epoch 196
Validation prc-auc = 0.331446
Epoch 197
Validation prc-auc = 0.299938
Epoch 198
Validation prc-auc = 0.255365
Epoch 199
Loss = 1.1553e+00, PNorm = 67.3755, GNorm = 2.1732, lr_0 = 7.1977e-04
Validation prc-auc = 0.321365
Epoch 200
Validation prc-auc = 0.312933
Epoch 201
Validation prc-auc = 0.324595
Epoch 202
Validation prc-auc = 0.335340
Epoch 203
Validation prc-auc = 0.319232
Epoch 204
Loss = 7.5895e-02, PNorm = 67.3979, GNorm = 50.6585, lr_0 = 7.1362e-04
Validation prc-auc = 0.291775
Epoch 205
Validation prc-auc = 0.294995
Epoch 206
Validation prc-auc = 0.291632
Epoch 207
Validation prc-auc = 0.298346
Epoch 208
Validation prc-auc = 0.292265
Epoch 209
Loss = 1.0661e+00, PNorm = 67.4173, GNorm = 3.0736, lr_0 = 7.0752e-04
Validation prc-auc = 0.280354
Epoch 210
Validation prc-auc = 0.278138
Epoch 211
Validation prc-auc = 0.267169
Epoch 212
Validation prc-auc = 0.258089
Epoch 213
Validation prc-auc = 0.253725
Epoch 214
Loss = 2.8713e-02, PNorm = 67.4379, GNorm = 48.4167, lr_0 = 7.0147e-04
Validation prc-auc = 0.252264
Epoch 215
Validation prc-auc = 0.253208
Epoch 216
Validation prc-auc = 0.258161
Epoch 217
Validation prc-auc = 0.260744
Epoch 218
Validation prc-auc = 0.269790
Epoch 219
Loss = 3.0978e-01, PNorm = 67.4686, GNorm = 0.0011, lr_0 = 6.9548e-04
Validation prc-auc = 0.259565
Epoch 220
Validation prc-auc = 0.256469
Epoch 221
Validation prc-auc = 0.258549
Epoch 222
Validation prc-auc = 0.263124
Epoch 223
Validation prc-auc = 0.255535
Epoch 224
Loss = 1.4754e-01, PNorm = 67.4949, GNorm = 0.0017, lr_0 = 6.8953e-04
Validation prc-auc = 0.254899
Epoch 225
Validation prc-auc = 0.251264
Epoch 226
Validation prc-auc = 0.256913
Epoch 227
Validation prc-auc = 0.253574
Epoch 228
Validation prc-auc = 0.253779
Epoch 229
Loss = 1.0639e-01, PNorm = 67.5180, GNorm = 58.8078, lr_0 = 6.8364e-04
Validation prc-auc = 0.291507
Epoch 230
Validation prc-auc = 0.322923
Epoch 231
Validation prc-auc = 0.257566
Epoch 232
Validation prc-auc = 0.261300
Epoch 233
Validation prc-auc = 0.266234
Epoch 234
Loss = 4.7018e-01, PNorm = 67.5476, GNorm = 43.5295, lr_0 = 6.7779e-04
Validation prc-auc = 0.265906
Epoch 235
Validation prc-auc = 0.263680
Epoch 236
Validation prc-auc = 0.254480
Epoch 237
Validation prc-auc = 0.248396
Epoch 238
Validation prc-auc = 0.246793
Epoch 239
Loss = 4.6628e-01, PNorm = 67.5668, GNorm = 234.6888, lr_0 = 6.7200e-04
Validation prc-auc = 0.251508
Epoch 240
Validation prc-auc = 0.253080
Epoch 241
Validation prc-auc = 0.279571
Epoch 242
Validation prc-auc = 0.281712
Epoch 243
Validation prc-auc = 0.281881
Epoch 244
Loss = 7.2103e-01, PNorm = 67.5869, GNorm = 52.2236, lr_0 = 6.6625e-04
Validation prc-auc = 0.283163
Epoch 245
Validation prc-auc = 0.281561
Epoch 246
Validation prc-auc = 0.289151
Epoch 247
Validation prc-auc = 0.280180
Epoch 248
Validation prc-auc = 0.286036
Epoch 249
Loss = 9.0988e-02, PNorm = 67.6108, GNorm = 0.0000, lr_0 = 6.6056e-04
Validation prc-auc = 0.289521
Epoch 250
Validation prc-auc = 0.293869
Epoch 251
Validation prc-auc = 0.296190
Epoch 252
Validation prc-auc = 0.303635
Epoch 253
Validation prc-auc = 0.307720
Epoch 254
Loss = 6.6935e-01, PNorm = 67.6351, GNorm = 111.2819, lr_0 = 6.5491e-04
Validation prc-auc = 0.331857
Epoch 255
Validation prc-auc = 0.265034
Epoch 256
Validation prc-auc = 0.351812
Epoch 257
Validation prc-auc = 0.373755
Epoch 258
Validation prc-auc = 0.331406
Epoch 259
Loss = 1.5455e+00, PNorm = 67.6975, GNorm = 141.7220, lr_0 = 6.4931e-04
Validation prc-auc = 0.302824
Epoch 260
Validation prc-auc = 0.324043
Epoch 261
Validation prc-auc = 0.355617
Epoch 262
Validation prc-auc = 0.346545
Epoch 263
Validation prc-auc = 0.311766
Epoch 264
Loss = 3.5420e-01, PNorm = 67.7518, GNorm = 8.0393, lr_0 = 6.4376e-04
Validation prc-auc = 0.310905
Epoch 265
Validation prc-auc = 0.310000
Epoch 266
Validation prc-auc = 0.366914
Epoch 267
Validation prc-auc = 0.355947
Epoch 268
Validation prc-auc = 0.360548
Epoch 269
Loss = 1.9041e-01, PNorm = 67.7828, GNorm = 58.8100, lr_0 = 6.3826e-04
Validation prc-auc = 0.339667
Epoch 270
Validation prc-auc = 0.343297
Epoch 271
Validation prc-auc = 0.348442
Epoch 272
Validation prc-auc = 0.354127
Epoch 273
Validation prc-auc = 0.357467
Epoch 274
Loss = 1.1921e-09, PNorm = 67.8095, GNorm = 0.0000, lr_0 = 6.3280e-04
Validation prc-auc = 0.361406
Epoch 275
Validation prc-auc = 0.361427
Epoch 276
Validation prc-auc = 0.359538
Epoch 277
Validation prc-auc = 0.355546
Epoch 278
Validation prc-auc = 0.320586
Epoch 279
Loss = 4.8772e-01, PNorm = 67.8533, GNorm = 78.9816, lr_0 = 6.2739e-04
Validation prc-auc = 0.312806
Epoch 280
Validation prc-auc = 0.316514
Epoch 281
Validation prc-auc = 0.300680
Epoch 282
Validation prc-auc = 0.304021
Epoch 283
Validation prc-auc = 0.323098
Epoch 284
Loss = 3.1065e-01, PNorm = 67.9049, GNorm = 80.2210, lr_0 = 6.2203e-04
Validation prc-auc = 0.320617
Epoch 285
Validation prc-auc = 0.320527
Epoch 286
Validation prc-auc = 0.307127
Epoch 287
Validation prc-auc = 0.281275
Epoch 288
Validation prc-auc = 0.336541
Epoch 289
Loss = 2.0549e+00, PNorm = 67.9444, GNorm = 518.6864, lr_0 = 6.1671e-04
Validation prc-auc = 0.304940
Epoch 290
Validation prc-auc = 0.271066
Epoch 291
Validation prc-auc = 0.383068
Epoch 292
Validation prc-auc = 0.376789
Epoch 293
Validation prc-auc = 0.261458
Epoch 294
Loss = 1.7713e-02, PNorm = 68.0203, GNorm = 0.0000, lr_0 = 6.1144e-04
Validation prc-auc = 0.278038
Epoch 295
Validation prc-auc = 0.306857
Epoch 296
Validation prc-auc = 0.284690
Epoch 297
Validation prc-auc = 0.237827
Epoch 298
Validation prc-auc = 0.276735
Epoch 299
Loss = 1.3754e-04, PNorm = 68.1265, GNorm = 0.5702, lr_0 = 6.0621e-04
Validation prc-auc = 0.328698
Model 0 best validation prc-auc = 0.520022 on epoch 1
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.535032
Ensemble test prc-auc = 0.535032
Fold 5
Splitting data with seed 5
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.05, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1300, bias=False)
        (W_h): Linear(in_features=1300, out_features=1300, bias=False)
        (W_o): Linear(in_features=1433, out_features=1300, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=1600, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.05, inplace=False)
    (4): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 5,827,901
Moving model to cuda
Epoch 0
Validation prc-auc = 0.353072
Epoch 1
Validation prc-auc = 0.552083
Epoch 2
Validation prc-auc = 0.276875
Epoch 3
Validation prc-auc = 0.391883
Epoch 4
Loss = 2.6483e+01, PNorm = 66.0933, GNorm = 873.8892, lr_0 = 6.5000e-04
Validation prc-auc = 0.349886
Epoch 5
Validation prc-auc = 0.415961
Epoch 6
Validation prc-auc = 0.477922
Epoch 7
Validation prc-auc = 0.299144
Epoch 8
Validation prc-auc = 0.305120
Epoch 9
Loss = 8.8742e+00, PNorm = 66.2956, GNorm = 240.9145, lr_0 = 9.9743e-04
Validation prc-auc = 0.354194
Epoch 10
Validation prc-auc = 0.351829
Epoch 11
Validation prc-auc = 0.270416
Epoch 12
Validation prc-auc = 0.288739
Epoch 13
Validation prc-auc = 0.250724
Epoch 14
Loss = 3.0133e+00, PNorm = 66.4887, GNorm = 395.5210, lr_0 = 9.8890e-04
Validation prc-auc = 0.233542
Epoch 15
Validation prc-auc = 0.187661
Epoch 16
Validation prc-auc = 0.227678
Epoch 17
Validation prc-auc = 0.235708
Epoch 18
Validation prc-auc = 0.246785
Epoch 19
Loss = 3.1773e+00, PNorm = 66.5956, GNorm = 183.3779, lr_0 = 9.8045e-04
Validation prc-auc = 0.303401
Epoch 20
Validation prc-auc = 0.299067
Epoch 21
Validation prc-auc = 0.291926
Epoch 22
Validation prc-auc = 0.289228
Epoch 23
Validation prc-auc = 0.274891
Epoch 24
Loss = 2.0106e+00, PNorm = 66.6525, GNorm = 322.9858, lr_0 = 9.7207e-04
Validation prc-auc = 0.291177
Epoch 25
Validation prc-auc = 0.285302
Epoch 26
Validation prc-auc = 0.345802
Epoch 27
Validation prc-auc = 0.305877
Epoch 28
Validation prc-auc = 0.290534
Epoch 29
Loss = 2.5081e+00, PNorm = 66.6877, GNorm = 433.6923, lr_0 = 9.6376e-04
Validation prc-auc = 0.322337
Epoch 30
Validation prc-auc = 0.317259
Epoch 31
Validation prc-auc = 0.333956
Epoch 32
Validation prc-auc = 0.306793
Epoch 33
Validation prc-auc = 0.308200
Epoch 34
Loss = 5.3572e-01, PNorm = 66.7130, GNorm = 25.1890, lr_0 = 9.5552e-04
Validation prc-auc = 0.305801
Epoch 35
Validation prc-auc = 0.282064
Epoch 36
Validation prc-auc = 0.294578
Epoch 37
Validation prc-auc = 0.274303
Epoch 38
Validation prc-auc = 0.290728
Epoch 39
Loss = 2.1713e+00, PNorm = 66.7300, GNorm = 235.8467, lr_0 = 9.4735e-04
Validation prc-auc = 0.272056
Epoch 40
Validation prc-auc = 0.298728
Epoch 41
Validation prc-auc = 0.288325
Epoch 42
Validation prc-auc = 0.307307
Epoch 43
Validation prc-auc = 0.347539
Epoch 44
Loss = 4.9379e+00, PNorm = 66.7452, GNorm = 109.2205, lr_0 = 9.3925e-04
Validation prc-auc = 0.371711
Epoch 45
Validation prc-auc = 0.288810
Epoch 46
Validation prc-auc = 0.281409
Epoch 47
Validation prc-auc = 0.311682
Epoch 48
Validation prc-auc = 0.310346
Epoch 49
Loss = 2.5547e+00, PNorm = 66.7625, GNorm = 278.7445, lr_0 = 9.3122e-04
Validation prc-auc = 0.292090
Epoch 50
Validation prc-auc = 0.225163
Epoch 51
Validation prc-auc = 0.253087
Epoch 52
Validation prc-auc = 0.350859
Epoch 53
Validation prc-auc = 0.355278
Epoch 54
Loss = 4.2484e+00, PNorm = 66.7804, GNorm = 615.9922, lr_0 = 9.2326e-04
Validation prc-auc = 0.304471
Epoch 55
Validation prc-auc = 0.295214
Epoch 56
Validation prc-auc = 0.310355
Epoch 57
Validation prc-auc = 0.281404
Epoch 58
Validation prc-auc = 0.292524
Epoch 59
Loss = 3.3706e-01, PNorm = 66.8042, GNorm = 0.0001, lr_0 = 9.1537e-04
Validation prc-auc = 0.301659
Epoch 60
Validation prc-auc = 0.332119
Epoch 61
Validation prc-auc = 0.298259
Epoch 62
Validation prc-auc = 0.304847
Epoch 63
Validation prc-auc = 0.294569
Epoch 64
Loss = 9.5011e-01, PNorm = 66.8215, GNorm = 217.1303, lr_0 = 9.0754e-04
Validation prc-auc = 0.279984
Epoch 65
Validation prc-auc = 0.275138
Epoch 66
Validation prc-auc = 0.281116
Epoch 67
Validation prc-auc = 0.275881
Epoch 68
Validation prc-auc = 0.274154
Epoch 69
Loss = 7.9736e-01, PNorm = 66.8361, GNorm = 316.6929, lr_0 = 8.9978e-04
Validation prc-auc = 0.337824
Epoch 70
Validation prc-auc = 0.319237
Epoch 71
Validation prc-auc = 0.295779
Epoch 72
Validation prc-auc = 0.255275
Epoch 73
Validation prc-auc = 0.247513
Epoch 74
Loss = 6.0818e-01, PNorm = 66.8564, GNorm = 62.5213, lr_0 = 8.9209e-04
Validation prc-auc = 0.265197
Epoch 75
Validation prc-auc = 0.206079
Epoch 76
Validation prc-auc = 0.255392
Epoch 77
Validation prc-auc = 0.266697
Epoch 78
Validation prc-auc = 0.256153
Epoch 79
Loss = 3.0157e-01, PNorm = 66.8793, GNorm = 100.5827, lr_0 = 8.8447e-04
Validation prc-auc = 0.263181
Epoch 80
Validation prc-auc = 0.242469
Epoch 81
Validation prc-auc = 0.242011
Epoch 82
Validation prc-auc = 0.242175
Epoch 83
Validation prc-auc = 0.238090
Epoch 84
Loss = 1.1209e+00, PNorm = 66.9022, GNorm = 174.0214, lr_0 = 8.7691e-04
Validation prc-auc = 0.234038
Epoch 85
Validation prc-auc = 0.229931
Epoch 86
Validation prc-auc = 0.234434
Epoch 87
Validation prc-auc = 0.236649
Epoch 88
Validation prc-auc = 0.267341
Epoch 89
Loss = 4.4003e-01, PNorm = 66.9230, GNorm = 61.2705, lr_0 = 8.6941e-04
Validation prc-auc = 0.269571
Epoch 90
Validation prc-auc = 0.276656
Epoch 91
Validation prc-auc = 0.271575
Epoch 92
Validation prc-auc = 0.266389
Epoch 93
Validation prc-auc = 0.309198
Epoch 94
Loss = 1.8768e+00, PNorm = 66.9403, GNorm = 240.6843, lr_0 = 8.6198e-04
Validation prc-auc = 0.265042
Epoch 95
Validation prc-auc = 0.279635
Epoch 96
Validation prc-auc = 0.271353
Epoch 97
Validation prc-auc = 0.252612
Epoch 98
Validation prc-auc = 0.280206
Epoch 99
Loss = 9.9849e-02, PNorm = 66.9620, GNorm = 92.7992, lr_0 = 8.5461e-04
Validation prc-auc = 0.279423
Epoch 100
Validation prc-auc = 0.281375
Epoch 101
Validation prc-auc = 0.298579
Epoch 102
Validation prc-auc = 0.296133
Epoch 103
Validation prc-auc = 0.317459
Epoch 104
Loss = 1.0877e+00, PNorm = 66.9808, GNorm = 151.6984, lr_0 = 8.4730e-04
Validation prc-auc = 0.291254
Epoch 105
Validation prc-auc = 0.300697
Epoch 106
Validation prc-auc = 0.281526
Epoch 107
Validation prc-auc = 0.268772
Epoch 108
Validation prc-auc = 0.176637
Epoch 109
Loss = 7.1012e-01, PNorm = 66.9965, GNorm = 11.6681, lr_0 = 8.4006e-04
Validation prc-auc = 0.190882
Epoch 110
Validation prc-auc = 0.283522
Epoch 111
Validation prc-auc = 0.287486
Epoch 112
Validation prc-auc = 0.305583
Epoch 113
Validation prc-auc = 0.320865
Epoch 114
Loss = 6.1688e-01, PNorm = 67.0157, GNorm = 120.7555, lr_0 = 8.3288e-04
Validation prc-auc = 0.316403
Epoch 115
Validation prc-auc = 0.359290
Epoch 116
Validation prc-auc = 0.322758
Epoch 117
Validation prc-auc = 0.326029
Epoch 118
Validation prc-auc = 0.301185
Epoch 119
Loss = 1.0750e-01, PNorm = 67.0366, GNorm = 88.1748, lr_0 = 8.2576e-04
Validation prc-auc = 0.254522
Epoch 120
Validation prc-auc = 0.311887
Epoch 121
Validation prc-auc = 0.332964
Epoch 122
Validation prc-auc = 0.368396
Epoch 123
Validation prc-auc = 0.395839
Epoch 124
Loss = 4.7737e-02, PNorm = 67.0665, GNorm = 54.1557, lr_0 = 8.1870e-04
Validation prc-auc = 0.381381
Epoch 125
Validation prc-auc = 0.305634
Epoch 126
Validation prc-auc = 0.292030
Epoch 127
Validation prc-auc = 0.287849
Epoch 128
Validation prc-auc = 0.319267
Epoch 129
Loss = 5.0114e-01, PNorm = 67.1049, GNorm = 209.9289, lr_0 = 8.1170e-04
Validation prc-auc = 0.340151
Epoch 130
Validation prc-auc = 0.275410
Epoch 131
Validation prc-auc = 0.306991
Epoch 132
Validation prc-auc = 0.272250
Epoch 133
Validation prc-auc = 0.325822
Epoch 134
Loss = 7.1986e-01, PNorm = 67.1376, GNorm = 210.1759, lr_0 = 8.0476e-04
Validation prc-auc = 0.356569
Epoch 135
Validation prc-auc = 0.342197
Epoch 136
Validation prc-auc = 0.314878
Epoch 137
Validation prc-auc = 0.330623
Epoch 138
Validation prc-auc = 0.326101
Epoch 139
Loss = 6.8134e-01, PNorm = 67.1704, GNorm = 94.3876, lr_0 = 7.9788e-04
Validation prc-auc = 0.312424
Epoch 140
Validation prc-auc = 0.334052
Epoch 141
Validation prc-auc = 0.362278
Epoch 142
Validation prc-auc = 0.353062
Epoch 143
Validation prc-auc = 0.312774
Epoch 144
Loss = 3.2642e-01, PNorm = 67.1984, GNorm = 20.1898, lr_0 = 7.9106e-04
Validation prc-auc = 0.318246
Epoch 145
Validation prc-auc = 0.304830
Epoch 146
Validation prc-auc = 0.315032
Epoch 147
Validation prc-auc = 0.291358
Epoch 148
Validation prc-auc = 0.290908
Epoch 149
Loss = 1.9157e+00, PNorm = 67.2247, GNorm = 198.1408, lr_0 = 7.8430e-04
Validation prc-auc = 0.313536
Epoch 150
Validation prc-auc = 0.321902
Epoch 151
Validation prc-auc = 0.273511
Epoch 152
Validation prc-auc = 0.298096
Epoch 153
Validation prc-auc = 0.287718
Epoch 154
Loss = 2.0247e-01, PNorm = 67.2637, GNorm = 42.4979, lr_0 = 7.7759e-04
Validation prc-auc = 0.357495
Epoch 155
Validation prc-auc = 0.359612
Epoch 156
Validation prc-auc = 0.314290
Epoch 157
Validation prc-auc = 0.286864
Epoch 158
Validation prc-auc = 0.289099
Epoch 159
Loss = 8.6165e-02, PNorm = 67.2997, GNorm = 40.7111, lr_0 = 7.7095e-04
Validation prc-auc = 0.288708
Epoch 160
Validation prc-auc = 0.284242
Epoch 161
Validation prc-auc = 0.283078
Epoch 162
Validation prc-auc = 0.276330
Epoch 163
Validation prc-auc = 0.266285
Epoch 164
Loss = 5.9372e-01, PNorm = 67.3418, GNorm = 146.2879, lr_0 = 7.6436e-04
Validation prc-auc = 0.293291
Epoch 165
Validation prc-auc = 0.281143
Epoch 166
Validation prc-auc = 0.279202
Epoch 167
Validation prc-auc = 0.279663
Epoch 168
Validation prc-auc = 0.278655
Epoch 169
Loss = 2.2368e-02, PNorm = 67.3659, GNorm = 8.2251, lr_0 = 7.5782e-04
Validation prc-auc = 0.279521
Epoch 170
Validation prc-auc = 0.280674
Epoch 171
Validation prc-auc = 0.277395
Epoch 172
Validation prc-auc = 0.274574
Epoch 173
Validation prc-auc = 0.274439
Epoch 174
Loss = 2.4057e-01, PNorm = 67.3923, GNorm = 19.7800, lr_0 = 7.5134e-04
Validation prc-auc = 0.270484
Epoch 175
Validation prc-auc = 0.259224
Epoch 176
Validation prc-auc = 0.259877
Epoch 177
Validation prc-auc = 0.265252
Epoch 178
Validation prc-auc = 0.264680
Epoch 179
Loss = 1.5503e-01, PNorm = 67.4122, GNorm = 11.2725, lr_0 = 7.4492e-04
Validation prc-auc = 0.272523
Epoch 180
Validation prc-auc = 0.279627
Epoch 181
Validation prc-auc = 0.281842
Epoch 182
Validation prc-auc = 0.274789
Epoch 183
Validation prc-auc = 0.387198
Epoch 184
Loss = 1.1021e+00, PNorm = 67.4304, GNorm = 147.6032, lr_0 = 7.3855e-04
Validation prc-auc = 0.412780
Epoch 185
Validation prc-auc = 0.306049
Epoch 186
Validation prc-auc = 0.300326
Epoch 187
Validation prc-auc = 0.300448
Epoch 188
Validation prc-auc = 0.309536
Epoch 189
Loss = 8.2426e-01, PNorm = 67.4610, GNorm = 130.6950, lr_0 = 7.3224e-04
Validation prc-auc = 0.303117
Epoch 190
Validation prc-auc = 0.292634
Epoch 191
Validation prc-auc = 0.307890
Epoch 192
Validation prc-auc = 0.289430
Epoch 193
Validation prc-auc = 0.281290
Epoch 194
Loss = 8.7769e-01, PNorm = 67.4850, GNorm = 83.2789, lr_0 = 7.2598e-04
Validation prc-auc = 0.296974
Epoch 195
Validation prc-auc = 0.284942
Epoch 196
Validation prc-auc = 0.280407
Epoch 197
Validation prc-auc = 0.279922
Epoch 198
Validation prc-auc = 0.276665
Epoch 199
Loss = 4.5149e-01, PNorm = 67.5044, GNorm = 67.5910, lr_0 = 7.1977e-04
Validation prc-auc = 0.270456
Epoch 200
Validation prc-auc = 0.294888
Epoch 201
Validation prc-auc = 0.302505
Epoch 202
Validation prc-auc = 0.303042
Epoch 203
Validation prc-auc = 0.293767
Epoch 204
Loss = 3.5629e-01, PNorm = 67.5246, GNorm = 0.0009, lr_0 = 7.1362e-04
Validation prc-auc = 0.290846
Epoch 205
Validation prc-auc = 0.319450
Epoch 206
Validation prc-auc = 0.309293
Epoch 207
Validation prc-auc = 0.312043
Epoch 208
Validation prc-auc = 0.313212
Epoch 209
Loss = 7.6556e-02, PNorm = 67.5451, GNorm = 101.3208, lr_0 = 7.0752e-04
Validation prc-auc = 0.285037
Epoch 210
Validation prc-auc = 0.285396
Epoch 211
Validation prc-auc = 0.301974
Epoch 212
Validation prc-auc = 0.303773
Epoch 213
Validation prc-auc = 0.310278
Epoch 214
Loss = 3.1172e-01, PNorm = 67.5701, GNorm = 86.4334, lr_0 = 7.0147e-04
Validation prc-auc = 0.287610
Epoch 215
Validation prc-auc = 0.288712
Epoch 216
Validation prc-auc = 0.304438
Epoch 217
Validation prc-auc = 0.320991
Epoch 218
Validation prc-auc = 0.315118
Epoch 219
Loss = 2.6500e+00, PNorm = 67.5907, GNorm = 64.1881, lr_0 = 6.9548e-04
Validation prc-auc = 0.306481
Epoch 220
Validation prc-auc = 0.312484
Epoch 221
Validation prc-auc = 0.327451
Epoch 222
Validation prc-auc = 0.304927
Epoch 223
Validation prc-auc = 0.304073
Epoch 224
Loss = 1.6467e-04, PNorm = 67.6201, GNorm = 1.1718, lr_0 = 6.8953e-04
Validation prc-auc = 0.314310
Epoch 225
Validation prc-auc = 0.357073
Epoch 226
Validation prc-auc = 0.355969
Epoch 227
Validation prc-auc = 0.306197
Epoch 228
Validation prc-auc = 0.293825
Epoch 229
Loss = 7.6795e-02, PNorm = 67.6393, GNorm = 0.0009, lr_0 = 6.8364e-04
Validation prc-auc = 0.296506
Epoch 230
Validation prc-auc = 0.322644
Epoch 231
Validation prc-auc = 0.326872
Epoch 232
Validation prc-auc = 0.346814
Epoch 233
Validation prc-auc = 0.351972
Epoch 234
Loss = 2.7619e-01, PNorm = 67.6567, GNorm = 11.9514, lr_0 = 6.7779e-04
Validation prc-auc = 0.364035
Epoch 235
Validation prc-auc = 0.391275
Epoch 236
Validation prc-auc = 0.305274
Epoch 237
Validation prc-auc = 0.296772
Epoch 238
Validation prc-auc = 0.289983
Epoch 239
Loss = 2.1015e-06, PNorm = 67.6782, GNorm = 0.0034, lr_0 = 6.7200e-04
Validation prc-auc = 0.288794
Epoch 240
Validation prc-auc = 0.288801
Epoch 241
Validation prc-auc = 0.295742
Epoch 242
Validation prc-auc = 0.297971
Epoch 243
Validation prc-auc = 0.300651
Epoch 244
Loss = 8.6206e-03, PNorm = 67.6963, GNorm = 10.9412, lr_0 = 6.6625e-04
Validation prc-auc = 0.293069
Epoch 245
Validation prc-auc = 0.305987
Epoch 246
Validation prc-auc = 0.305311
Epoch 247
Validation prc-auc = 0.290899
Epoch 248
Validation prc-auc = 0.290168
Epoch 249
Loss = 5.8399e-05, PNorm = 67.7226, GNorm = 0.0000, lr_0 = 6.6056e-04
Validation prc-auc = 0.328073
Epoch 250
Validation prc-auc = 0.297673
Epoch 251
Validation prc-auc = 0.291997
Epoch 252
Validation prc-auc = 0.298098
Epoch 253
Validation prc-auc = 0.266541
Epoch 254
Loss = 3.6315e-02, PNorm = 67.7462, GNorm = 31.1125, lr_0 = 6.5491e-04
Validation prc-auc = 0.288051
Epoch 255
Validation prc-auc = 0.280231
Epoch 256
Validation prc-auc = 0.284086
Epoch 257
Validation prc-auc = 0.280869
Epoch 258
Validation prc-auc = 0.274279
Epoch 259
Loss = 4.6996e-02, PNorm = 67.7867, GNorm = 0.0034, lr_0 = 6.4931e-04
Validation prc-auc = 0.268048
Epoch 260
Validation prc-auc = 0.280537
Epoch 261
Validation prc-auc = 0.256672
Epoch 262
Validation prc-auc = 0.253792
Epoch 263
Validation prc-auc = 0.311193
Epoch 264
Loss = 3.9658e-01, PNorm = 67.8419, GNorm = 103.6769, lr_0 = 6.4376e-04
Validation prc-auc = 0.286530
Epoch 265
Validation prc-auc = 0.253960
Epoch 266
Validation prc-auc = 0.248393
Epoch 267
Validation prc-auc = 0.253609
Epoch 268
Validation prc-auc = 0.246218
Epoch 269
Loss = 1.4305e-08, PNorm = 67.8992, GNorm = 0.0001, lr_0 = 6.3826e-04
Validation prc-auc = 0.241844
Epoch 270
Validation prc-auc = 0.250902
Epoch 271
Validation prc-auc = 0.252202
Epoch 272
Validation prc-auc = 0.252658
Epoch 273
Validation prc-auc = 0.251709
Epoch 274
Loss = 4.6891e-01, PNorm = 67.9732, GNorm = 29.0269, lr_0 = 6.3280e-04
Validation prc-auc = 0.267353
Epoch 275
Validation prc-auc = 0.272589
Epoch 276
Validation prc-auc = 0.276213
Epoch 277
Validation prc-auc = 0.284677
Epoch 278
Validation prc-auc = 0.288985
Epoch 279
Loss = 1.7079e-03, PNorm = 68.0139, GNorm = 0.9605, lr_0 = 6.2739e-04
Validation prc-auc = 0.307919
Epoch 280
Validation prc-auc = 0.307710
Epoch 281
Validation prc-auc = 0.314990
Epoch 282
Validation prc-auc = 0.306697
Epoch 283
Validation prc-auc = 0.305134
Epoch 284
Loss = 0.0000e+00, PNorm = 68.0344, GNorm = 0.0000, lr_0 = 6.2203e-04
Validation prc-auc = 0.306080
Epoch 285
Validation prc-auc = 0.303788
Epoch 286
Validation prc-auc = 0.303053
Epoch 287
Validation prc-auc = 0.299992
Epoch 288
Validation prc-auc = 0.285037
Epoch 289
Loss = 3.8659e-02, PNorm = 68.0468, GNorm = 0.0000, lr_0 = 6.1671e-04
Validation prc-auc = 0.282916
Epoch 290
Validation prc-auc = 0.272283
Epoch 291
Validation prc-auc = 0.260096
Epoch 292
Validation prc-auc = 0.258104
Epoch 293
Validation prc-auc = 0.259016
Epoch 294
Loss = 1.5973e-06, PNorm = 68.0568, GNorm = 0.0059, lr_0 = 6.1144e-04
Validation prc-auc = 0.259468
Epoch 295
Validation prc-auc = 0.262340
Epoch 296
Validation prc-auc = 0.263088
Epoch 297
Validation prc-auc = 0.263705
Epoch 298
Validation prc-auc = 0.266657
Epoch 299
Loss = 1.0490e-07, PNorm = 68.0602, GNorm = 0.0005, lr_0 = 6.0621e-04
Validation prc-auc = 0.282525
Model 0 best validation prc-auc = 0.552083 on epoch 1
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.535714
Ensemble test prc-auc = 0.535714
Fold 6
Splitting data with seed 6
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.05, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1300, bias=False)
        (W_h): Linear(in_features=1300, out_features=1300, bias=False)
        (W_o): Linear(in_features=1433, out_features=1300, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=1600, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.05, inplace=False)
    (4): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 5,827,901
Moving model to cuda
Epoch 0
Validation prc-auc = 0.382704
Epoch 1
Validation prc-auc = 0.551020
Epoch 2
Validation prc-auc = 0.283294
Epoch 3
Validation prc-auc = 0.394866
Epoch 4
Loss = 2.1956e+01, PNorm = 66.0914, GNorm = 1452.1013, lr_0 = 6.5000e-04
Validation prc-auc = 0.363919
Epoch 5
Validation prc-auc = 0.360162
Epoch 6
Validation prc-auc = 0.393081
Epoch 7
Validation prc-auc = 0.341722
Epoch 8
Validation prc-auc = 0.355360
Epoch 9
Loss = 6.3740e+00, PNorm = 66.2879, GNorm = 202.6038, lr_0 = 9.9743e-04
Validation prc-auc = 0.366562
Epoch 10
Validation prc-auc = 0.352672
Epoch 11
Validation prc-auc = 0.300372
Epoch 12
Validation prc-auc = 0.324191
Epoch 13
Validation prc-auc = 0.269179
Epoch 14
Loss = 5.4373e+00, PNorm = 66.4741, GNorm = 180.6852, lr_0 = 9.8890e-04
Validation prc-auc = 0.295450
Epoch 15
Validation prc-auc = 0.310922
Epoch 16
Validation prc-auc = 0.270491
Epoch 17
Validation prc-auc = 0.257123
Epoch 18
Validation prc-auc = 0.341809
Epoch 19
Loss = 3.3385e+00, PNorm = 66.5763, GNorm = 156.7253, lr_0 = 9.8045e-04
Validation prc-auc = 0.357798
Epoch 20
Validation prc-auc = 0.383133
Epoch 21
Validation prc-auc = 0.326978
Epoch 22
Validation prc-auc = 0.316923
Epoch 23
Validation prc-auc = 0.319920
Epoch 24
Loss = 1.4921e+00, PNorm = 66.6298, GNorm = 133.7173, lr_0 = 9.7207e-04
Validation prc-auc = 0.298421
Epoch 25
Validation prc-auc = 0.309492
Epoch 26
Validation prc-auc = 0.306058
Epoch 27
Validation prc-auc = 0.279389
Epoch 28
Validation prc-auc = 0.317490
Epoch 29
Loss = 3.3551e+00, PNorm = 66.6628, GNorm = 617.7591, lr_0 = 9.6376e-04
Validation prc-auc = 0.323746
Epoch 30
Validation prc-auc = 0.323669
Epoch 31
Validation prc-auc = 0.351862
Epoch 32
Validation prc-auc = 0.343978
Epoch 33
Validation prc-auc = 0.333713
Epoch 34
Loss = 3.6519e+00, PNorm = 66.6862, GNorm = 170.6410, lr_0 = 9.5552e-04
Validation prc-auc = 0.314603
Epoch 35
Validation prc-auc = 0.284623
Epoch 36
Validation prc-auc = 0.271189
Epoch 37
Validation prc-auc = 0.303256
Epoch 38
Validation prc-auc = 0.290380
Epoch 39
Loss = 4.5984e+00, PNorm = 66.7072, GNorm = 381.3068, lr_0 = 9.4735e-04
Validation prc-auc = 0.315065
Epoch 40
Validation prc-auc = 0.289447
Epoch 41
Validation prc-auc = 0.303287
Epoch 42
Validation prc-auc = 0.371911
Epoch 43
Validation prc-auc = 0.324914
Epoch 44
Loss = 1.1930e+00, PNorm = 66.7229, GNorm = 136.1451, lr_0 = 9.3925e-04
Validation prc-auc = 0.348646
Epoch 45
Validation prc-auc = 0.358539
Epoch 46
Validation prc-auc = 0.343658
Epoch 47
Validation prc-auc = 0.337589
Epoch 48
Validation prc-auc = 0.324907
Epoch 49
Loss = 3.0732e+00, PNorm = 66.7410, GNorm = 109.5209, lr_0 = 9.3122e-04
Validation prc-auc = 0.341863
Epoch 50
Validation prc-auc = 0.323015
Epoch 51
Validation prc-auc = 0.346022
Epoch 52
Validation prc-auc = 0.381097
Epoch 53
Validation prc-auc = 0.365849
Epoch 54
Loss = 1.1648e+00, PNorm = 66.7628, GNorm = 304.5356, lr_0 = 9.2326e-04
Validation prc-auc = 0.402231
Epoch 55
Validation prc-auc = 0.340454
Epoch 56
Validation prc-auc = 0.411669
Epoch 57
Validation prc-auc = 0.283167
Epoch 58
Validation prc-auc = 0.264979
Epoch 59
Loss = 7.0429e-01, PNorm = 66.7811, GNorm = 66.9291, lr_0 = 9.1537e-04
Validation prc-auc = 0.381943
Epoch 60
Validation prc-auc = 0.366494
Epoch 61
Validation prc-auc = 0.385357
Epoch 62
Validation prc-auc = 0.368100
Epoch 63
Validation prc-auc = 0.340376
Epoch 64
Loss = 4.1286e-01, PNorm = 66.7976, GNorm = 162.0358, lr_0 = 9.0754e-04
Validation prc-auc = 0.349990
Epoch 65
Validation prc-auc = 0.317241
Epoch 66
Validation prc-auc = 0.343171
Epoch 67
Validation prc-auc = 0.297117
Epoch 68
Validation prc-auc = 0.184237
Epoch 69
Loss = 6.5368e-01, PNorm = 66.8171, GNorm = 83.7630, lr_0 = 8.9978e-04
Validation prc-auc = 0.198168
Epoch 70
Validation prc-auc = 0.244168
Epoch 71
Validation prc-auc = 0.258066
Epoch 72
Validation prc-auc = 0.274099
Epoch 73
Validation prc-auc = 0.303221
Epoch 74
Loss = 1.5120e+00, PNorm = 66.8369, GNorm = 180.2666, lr_0 = 8.9209e-04
Validation prc-auc = 0.284306
Epoch 75
Validation prc-auc = 0.318118
Epoch 76
Validation prc-auc = 0.323262
Epoch 77
Validation prc-auc = 0.271616
Epoch 78
Validation prc-auc = 0.297479
Epoch 79
Loss = 4.7601e-01, PNorm = 66.8582, GNorm = 78.3477, lr_0 = 8.8447e-04
Validation prc-auc = 0.291213
Epoch 80
Validation prc-auc = 0.315636
Epoch 81
Validation prc-auc = 0.317340
Epoch 82
Validation prc-auc = 0.317064
Epoch 83
Validation prc-auc = 0.331591
Epoch 84
Loss = 2.7306e-01, PNorm = 66.8739, GNorm = 89.3037, lr_0 = 8.7691e-04
Validation prc-auc = 0.331393
Epoch 85
Validation prc-auc = 0.336566
Epoch 86
Validation prc-auc = 0.353368
Epoch 87
Validation prc-auc = 0.361993
Epoch 88
Validation prc-auc = 0.370857
Epoch 89
Loss = 1.7747e+00, PNorm = 66.8890, GNorm = 46.7361, lr_0 = 8.6941e-04
Validation prc-auc = 0.373045
Epoch 90
Validation prc-auc = 0.347069
Epoch 91
Validation prc-auc = 0.370902
Epoch 92
Validation prc-auc = 0.325234
Epoch 93
Validation prc-auc = 0.324557
Epoch 94
Loss = 8.3010e-01, PNorm = 66.9037, GNorm = 101.7473, lr_0 = 8.6198e-04
Validation prc-auc = 0.296296
Epoch 95
Validation prc-auc = 0.367504
Epoch 96
Validation prc-auc = 0.344184
Epoch 97
Validation prc-auc = 0.307706
Epoch 98
Validation prc-auc = 0.326599
Epoch 99
Loss = 4.9091e-02, PNorm = 66.9223, GNorm = 0.0000, lr_0 = 8.5461e-04
Validation prc-auc = 0.328013
Epoch 100
Validation prc-auc = 0.322676
Epoch 101
Validation prc-auc = 0.339087
Epoch 102
Validation prc-auc = 0.346465
Epoch 103
Validation prc-auc = 0.369289
Epoch 104
Loss = 1.6950e-01, PNorm = 66.9340, GNorm = 77.9934, lr_0 = 8.4730e-04
Validation prc-auc = 0.360499
Epoch 105
Validation prc-auc = 0.341943
Epoch 106
Validation prc-auc = 0.283400
Epoch 107
Validation prc-auc = 0.344046
Epoch 108
Validation prc-auc = 0.345784
Epoch 109
Loss = 1.6907e+00, PNorm = 66.9578, GNorm = 45.3436, lr_0 = 8.4006e-04
Validation prc-auc = 0.331120
Epoch 110
Validation prc-auc = 0.318820
Epoch 111
Validation prc-auc = 0.333191
Epoch 112
Validation prc-auc = 0.334992
Epoch 113
Validation prc-auc = 0.310511
Epoch 114
Loss = 7.8253e-01, PNorm = 66.9908, GNorm = 141.3612, lr_0 = 8.3288e-04
Validation prc-auc = 0.346110
Epoch 115
Validation prc-auc = 0.335108
Epoch 116
Validation prc-auc = 0.318943
Epoch 117
Validation prc-auc = 0.325989
Epoch 118
Validation prc-auc = 0.322059
Epoch 119
Loss = 2.1569e-01, PNorm = 67.0232, GNorm = 73.5872, lr_0 = 8.2576e-04
Validation prc-auc = 0.342319
Epoch 120
Validation prc-auc = 0.338848
Epoch 121
Validation prc-auc = 0.317794
Epoch 122
Validation prc-auc = 0.294802
Epoch 123
Validation prc-auc = 0.271698
Epoch 124
Loss = 1.3062e+00, PNorm = 67.0597, GNorm = 166.2297, lr_0 = 8.1870e-04
Validation prc-auc = 0.295880
Epoch 125
Validation prc-auc = 0.299197
Epoch 126
Validation prc-auc = 0.268991
Epoch 127
Validation prc-auc = 0.276132
Epoch 128
Validation prc-auc = 0.289135
Epoch 129
Loss = 2.6485e-06, PNorm = 67.0959, GNorm = 0.0000, lr_0 = 8.1170e-04
Validation prc-auc = 0.366574
Epoch 130
Validation prc-auc = 0.355718
Epoch 131
Validation prc-auc = 0.296849
Epoch 132
Validation prc-auc = 0.307504
Epoch 133
Validation prc-auc = 0.318065
Epoch 134
Loss = 6.4700e-01, PNorm = 67.1167, GNorm = 97.2259, lr_0 = 8.0476e-04
Validation prc-auc = 0.332281
Epoch 135
Validation prc-auc = 0.404911
Epoch 136
Validation prc-auc = 0.406465
Epoch 137
Validation prc-auc = 0.320314
Epoch 138
Validation prc-auc = 0.305504
Epoch 139
Loss = 4.4350e-01, PNorm = 67.1373, GNorm = 135.5698, lr_0 = 7.9788e-04
Validation prc-auc = 0.317925
Epoch 140
Validation prc-auc = 0.384738
Epoch 141
Validation prc-auc = 0.371495
Epoch 142
Validation prc-auc = 0.374196
Epoch 143
Validation prc-auc = 0.351858
Epoch 144
Loss = 1.0650e-01, PNorm = 67.1554, GNorm = 0.0000, lr_0 = 7.9106e-04
Validation prc-auc = 0.311592
Epoch 145
Validation prc-auc = 0.317961
Epoch 146
Validation prc-auc = 0.341435
Epoch 147
Validation prc-auc = 0.350295
Epoch 148
Validation prc-auc = 0.311174
Epoch 149
Loss = 1.4643e+00, PNorm = 67.1738, GNorm = 63.0591, lr_0 = 7.8430e-04
Validation prc-auc = 0.367844
Epoch 150
Validation prc-auc = 0.370730
Epoch 151
Validation prc-auc = 0.341985
Epoch 152
Validation prc-auc = 0.370147
Epoch 153
Validation prc-auc = 0.396082
Epoch 154
Loss = 8.6496e-01, PNorm = 67.1942, GNorm = 0.0000, lr_0 = 7.7759e-04
Validation prc-auc = 0.352381
Epoch 155
Validation prc-auc = 0.369824
Epoch 156
Validation prc-auc = 0.386803
Epoch 157
Validation prc-auc = 0.352045
Epoch 158
Validation prc-auc = 0.363252
Epoch 159
Loss = 4.0828e-01, PNorm = 67.2129, GNorm = 147.6698, lr_0 = 7.7095e-04
Validation prc-auc = 0.398863
Epoch 160
Validation prc-auc = 0.382706
Epoch 161
Validation prc-auc = 0.320579
Epoch 162
Validation prc-auc = 0.337296
Epoch 163
Validation prc-auc = 0.370196
Epoch 164
Loss = 1.5586e+00, PNorm = 67.2341, GNorm = 187.9763, lr_0 = 7.6436e-04
Validation prc-auc = 0.356772
Epoch 165
Validation prc-auc = 0.305457
Epoch 166
Validation prc-auc = 0.329703
Epoch 167
Validation prc-auc = 0.339896
Epoch 168
Validation prc-auc = 0.357142
Epoch 169
Loss = 6.3708e-01, PNorm = 67.2606, GNorm = 132.1760, lr_0 = 7.5782e-04
Validation prc-auc = 0.386340
Epoch 170
Validation prc-auc = 0.381938
Epoch 171
Validation prc-auc = 0.387896
Epoch 172
Validation prc-auc = 0.349420
Epoch 173
Validation prc-auc = 0.302043
Epoch 174
Loss = 1.1503e+00, PNorm = 67.2878, GNorm = 0.0060, lr_0 = 7.5134e-04
Validation prc-auc = 0.311707
Epoch 175
Validation prc-auc = 0.309790
Epoch 176
Validation prc-auc = 0.300540
Epoch 177
Validation prc-auc = 0.296772
Epoch 178
Validation prc-auc = 0.280454
Epoch 179
Loss = 3.3692e-01, PNorm = 67.3280, GNorm = 109.4521, lr_0 = 7.4492e-04
Validation prc-auc = 0.298286
Epoch 180
Validation prc-auc = 0.322562
Epoch 181
Validation prc-auc = 0.346137
Epoch 182
Validation prc-auc = 0.320327
Epoch 183
Validation prc-auc = 0.354868
Epoch 184
Loss = 1.4067e-07, PNorm = 67.3757, GNorm = 0.0009, lr_0 = 7.3855e-04
Validation prc-auc = 0.355443
Epoch 185
Validation prc-auc = 0.356498
Epoch 186
Validation prc-auc = 0.324342
Epoch 187
Validation prc-auc = 0.324250
Epoch 188
Validation prc-auc = 0.318405
Epoch 189
Loss = 9.0292e-01, PNorm = 67.4108, GNorm = 54.9579, lr_0 = 7.3224e-04
Validation prc-auc = 0.412965
Epoch 190
Validation prc-auc = 0.426395
Epoch 191
Validation prc-auc = 0.402196
Epoch 192
Validation prc-auc = 0.316315
Epoch 193
Validation prc-auc = 0.303466
Epoch 194
Loss = 1.7790e+00, PNorm = 67.4441, GNorm = 114.2900, lr_0 = 7.2598e-04
Validation prc-auc = 0.340220
Epoch 195
Validation prc-auc = 0.347028
Epoch 196
Validation prc-auc = 0.361677
Epoch 197
Validation prc-auc = 0.366537
Epoch 198
Validation prc-auc = 0.364011
Epoch 199
Loss = 4.5318e-01, PNorm = 67.5000, GNorm = 1.8338, lr_0 = 7.1977e-04
Validation prc-auc = 0.436896
Epoch 200
Validation prc-auc = 0.454505
Epoch 201
Validation prc-auc = 0.337454
Epoch 202
Validation prc-auc = 0.351042
Epoch 203
Validation prc-auc = 0.327639
Epoch 204
Loss = 2.0303e-05, PNorm = 67.5664, GNorm = 0.0015, lr_0 = 7.1362e-04
Validation prc-auc = 0.328636
Epoch 205
Validation prc-auc = 0.307529
Epoch 206
Validation prc-auc = 0.310464
Epoch 207
Validation prc-auc = 0.312326
Epoch 208
Validation prc-auc = 0.321627
Epoch 209
Loss = 1.0692e+00, PNorm = 67.6183, GNorm = 106.2560, lr_0 = 7.0752e-04
Validation prc-auc = 0.354170
Epoch 210
Validation prc-auc = 0.409358
Epoch 211
Validation prc-auc = 0.404883
Epoch 212
Validation prc-auc = 0.382510
Epoch 213
Validation prc-auc = 0.372808
Epoch 214
Loss = 8.2777e-01, PNorm = 67.6801, GNorm = 95.8649, lr_0 = 7.0147e-04
Validation prc-auc = 0.339335
Epoch 215
Validation prc-auc = 0.322254
Epoch 216
Validation prc-auc = 0.298122
Epoch 217
Validation prc-auc = 0.319568
Epoch 218
Validation prc-auc = 0.303196
Epoch 219
Loss = 5.5407e-01, PNorm = 67.7208, GNorm = 54.8582, lr_0 = 6.9548e-04
Validation prc-auc = 0.301862
Epoch 220
Validation prc-auc = 0.317770
Epoch 221
Validation prc-auc = 0.319013
Epoch 222
Validation prc-auc = 0.323850
Epoch 223
Validation prc-auc = 0.338851
Epoch 224
Loss = 2.8055e-01, PNorm = 67.7834, GNorm = 123.3596, lr_0 = 6.8953e-04
Validation prc-auc = 0.343610
Epoch 225
Validation prc-auc = 0.351775
Epoch 226
Validation prc-auc = 0.359267
Epoch 227
Validation prc-auc = 0.390458
Epoch 228
Validation prc-auc = 0.360989
Epoch 229
Loss = 1.1921e-09, PNorm = 67.8265, GNorm = 0.0000, lr_0 = 6.8364e-04
Validation prc-auc = 0.351100
Epoch 230
Validation prc-auc = 0.345509
Epoch 231
Validation prc-auc = 0.339400
Epoch 232
Validation prc-auc = 0.346443
Epoch 233
Validation prc-auc = 0.333572
Epoch 234
Loss = 6.2999e-02, PNorm = 67.8591, GNorm = 122.2571, lr_0 = 6.7779e-04
Validation prc-auc = 0.330980
Epoch 235
Validation prc-auc = 0.317482
Epoch 236
Validation prc-auc = 0.312542
Epoch 237
Validation prc-auc = 0.320578
Epoch 238
Validation prc-auc = 0.289956
Epoch 239
Loss = 9.0513e-01, PNorm = 67.9244, GNorm = 80.6505, lr_0 = 6.7200e-04
Validation prc-auc = 0.349187
Epoch 240
Validation prc-auc = 0.348178
Epoch 241
Validation prc-auc = 0.324241
Epoch 242
Validation prc-auc = 0.308066
Epoch 243
Validation prc-auc = 0.324279
Epoch 244
Loss = 7.9218e-01, PNorm = 67.9725, GNorm = 29.1946, lr_0 = 6.6625e-04
Validation prc-auc = 0.300042
Epoch 245
Validation prc-auc = 0.300120
Epoch 246
Validation prc-auc = 0.298059
Epoch 247
Validation prc-auc = 0.298025
Epoch 248
Validation prc-auc = 0.286004
Epoch 249
Loss = 1.6540e-01, PNorm = 68.0249, GNorm = 111.2564, lr_0 = 6.6056e-04
Validation prc-auc = 0.289019
Epoch 250
Validation prc-auc = 0.277030
Epoch 251
Validation prc-auc = 0.276715
Epoch 252
Validation prc-auc = 0.276582
Epoch 253
Validation prc-auc = 0.277610
Epoch 254
Loss = 4.5181e-01, PNorm = 68.0578, GNorm = 0.0000, lr_0 = 6.5491e-04
Validation prc-auc = 0.285508
Epoch 255
Validation prc-auc = 0.287703
Epoch 256
Validation prc-auc = 0.294373
Epoch 257
Validation prc-auc = 0.278532
Epoch 258
Validation prc-auc = 0.292818
Epoch 259
Loss = 2.9572e-01, PNorm = 68.0773, GNorm = 167.1144, lr_0 = 6.4931e-04
Validation prc-auc = 0.290109
Epoch 260
Validation prc-auc = 0.280789
Epoch 261
Validation prc-auc = 0.294071
Epoch 262
Validation prc-auc = 0.322452
Epoch 263
Validation prc-auc = 0.346373
Epoch 264
Loss = 3.8374e-01, PNorm = 68.0917, GNorm = 0.0000, lr_0 = 6.4376e-04
Validation prc-auc = 0.322712
Epoch 265
Validation prc-auc = 0.315860
Epoch 266
Validation prc-auc = 0.279092
Epoch 267
Validation prc-auc = 0.267388
Epoch 268
Validation prc-auc = 0.276447
Epoch 269
Loss = 6.9141e-08, PNorm = 68.1010, GNorm = 0.0005, lr_0 = 6.3826e-04
Validation prc-auc = 0.275454
Epoch 270
Validation prc-auc = 0.279281
Epoch 271
Validation prc-auc = 0.284673
Epoch 272
Validation prc-auc = 0.286790
Epoch 273
Validation prc-auc = 0.298854
Epoch 274
Loss = 1.1921e-09, PNorm = 68.1064, GNorm = 0.0000, lr_0 = 6.3280e-04
Validation prc-auc = 0.326238
Epoch 275
Validation prc-auc = 0.322064
Epoch 276
Validation prc-auc = 0.308372
Epoch 277
Validation prc-auc = 0.300648
Epoch 278
Validation prc-auc = 0.332331
Epoch 279
Loss = 5.9364e-01, PNorm = 68.1212, GNorm = 99.9664, lr_0 = 6.2739e-04
Validation prc-auc = 0.361041
Epoch 280
Validation prc-auc = 0.335365
Epoch 281
Validation prc-auc = 0.284761
Epoch 282
Validation prc-auc = 0.276951
Epoch 283
Validation prc-auc = 0.269361
Epoch 284
Loss = 1.5133e-01, PNorm = 68.1972, GNorm = 76.7920, lr_0 = 6.2203e-04
Validation prc-auc = 0.265484
Epoch 285
Validation prc-auc = 0.277308
Epoch 286
Validation prc-auc = 0.270110
Epoch 287
Validation prc-auc = 0.268746
Epoch 288
Validation prc-auc = 0.270077
Epoch 289
Loss = 5.1056e-06, PNorm = 68.2377, GNorm = 0.0554, lr_0 = 6.1671e-04
Validation prc-auc = 0.272703
Epoch 290
Validation prc-auc = 0.273822
Epoch 291
Validation prc-auc = 0.277425
Epoch 292
Validation prc-auc = 0.279359
Epoch 293
Validation prc-auc = 0.286201
Epoch 294
Loss = 2.3398e-02, PNorm = 68.2668, GNorm = 57.9346, lr_0 = 6.1144e-04
Validation prc-auc = 0.280929
Epoch 295
Validation prc-auc = 0.290805
Epoch 296
Validation prc-auc = 0.295284
Epoch 297
Validation prc-auc = 0.301282
Epoch 298
Validation prc-auc = 0.304421
Epoch 299
Loss = 2.5084e-04, PNorm = 68.2879, GNorm = 1.0804, lr_0 = 6.0621e-04
Validation prc-auc = 0.331599
Model 0 best validation prc-auc = 0.551020 on epoch 1
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.534810
Ensemble test prc-auc = 0.534810
Fold 7
Splitting data with seed 7
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.05, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1300, bias=False)
        (W_h): Linear(in_features=1300, out_features=1300, bias=False)
        (W_o): Linear(in_features=1433, out_features=1300, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=1600, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.05, inplace=False)
    (4): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 5,827,901
Moving model to cuda
Epoch 0
Validation prc-auc = 0.350786
Epoch 1
Validation prc-auc = 0.549669
Epoch 2
Validation prc-auc = 0.274385
Epoch 3
Validation prc-auc = 0.397431
Epoch 4
Loss = 3.3714e+01, PNorm = 66.0924, GNorm = 853.5714, lr_0 = 6.5000e-04
Validation prc-auc = 0.330566
Epoch 5
Validation prc-auc = 0.404029
Epoch 6
Validation prc-auc = 0.417378
Epoch 7
Validation prc-auc = 0.354341
Epoch 8
Validation prc-auc = 0.295845
Epoch 9
Loss = 1.4889e+01, PNorm = 66.3023, GNorm = 629.6226, lr_0 = 9.9743e-04
Validation prc-auc = 0.285162
Epoch 10
Validation prc-auc = 0.346669
Epoch 11
Validation prc-auc = 0.377172
Epoch 12
Validation prc-auc = 0.308823
Epoch 13
Validation prc-auc = 0.299586
Epoch 14
Loss = 2.3098e+00, PNorm = 66.5076, GNorm = 72.4091, lr_0 = 9.8890e-04
Validation prc-auc = 0.303213
Epoch 15
Validation prc-auc = 0.308447
Epoch 16
Validation prc-auc = 0.314901
Epoch 17
Validation prc-auc = 0.281208
Epoch 18
Validation prc-auc = 0.303593
Epoch 19
Loss = 2.2283e+00, PNorm = 66.6198, GNorm = 170.5042, lr_0 = 9.8045e-04
Validation prc-auc = 0.321176
Epoch 20
Validation prc-auc = 0.320173
Epoch 21
Validation prc-auc = 0.303924
Epoch 22
Validation prc-auc = 0.289576
Epoch 23
Validation prc-auc = 0.304884
Epoch 24
Loss = 1.1559e+00, PNorm = 66.6752, GNorm = 116.3630, lr_0 = 9.7207e-04
Validation prc-auc = 0.276524
Epoch 25
Validation prc-auc = 0.267277
Epoch 26
Validation prc-auc = 0.273906
Epoch 27
Validation prc-auc = 0.285739
Epoch 28
Validation prc-auc = 0.270726
Epoch 29
Loss = 1.1234e+00, PNorm = 66.7082, GNorm = 129.6674, lr_0 = 9.6376e-04
Validation prc-auc = 0.259734
Epoch 30
Validation prc-auc = 0.261461
Epoch 31
Validation prc-auc = 0.275096
Epoch 32
Validation prc-auc = 0.286111
Epoch 33
Validation prc-auc = 0.269494
Epoch 34
Loss = 7.0849e-01, PNorm = 66.7320, GNorm = 307.7449, lr_0 = 9.5552e-04
Validation prc-auc = 0.265821
Epoch 35
Validation prc-auc = 0.275563
Epoch 36
Validation prc-auc = 0.304558
Epoch 37
Validation prc-auc = 0.269841
Epoch 38
Validation prc-auc = 0.312969
Epoch 39
Loss = 1.3775e+00, PNorm = 66.7496, GNorm = 277.8378, lr_0 = 9.4735e-04
Validation prc-auc = 0.294329
Epoch 40
Validation prc-auc = 0.261329
Epoch 41
Validation prc-auc = 0.270079
Epoch 42
Validation prc-auc = 0.298520
Epoch 43
Validation prc-auc = 0.280917
Epoch 44
Loss = 1.9398e+00, PNorm = 66.7660, GNorm = 39.6520, lr_0 = 9.3925e-04
Validation prc-auc = 0.282023
Epoch 45
Validation prc-auc = 0.285778
Epoch 46
Validation prc-auc = 0.273018
Epoch 47
Validation prc-auc = 0.327141
Epoch 48
Validation prc-auc = 0.275599
Epoch 49
Loss = 1.2293e+00, PNorm = 66.7836, GNorm = 107.1510, lr_0 = 9.3122e-04
Validation prc-auc = 0.300865
Epoch 50
Validation prc-auc = 0.305782
Epoch 51
Validation prc-auc = 0.343345
Epoch 52
Validation prc-auc = 0.355044
Epoch 53
Validation prc-auc = 0.330905
Epoch 54
Loss = 1.3128e-01, PNorm = 66.8065, GNorm = 11.0235, lr_0 = 9.2326e-04
Validation prc-auc = 0.284512
Epoch 55
Validation prc-auc = 0.320661
Epoch 56
Validation prc-auc = 0.322858
Epoch 57
Validation prc-auc = 0.330735
Epoch 58
Validation prc-auc = 0.324637
Epoch 59
Loss = 2.9115e+00, PNorm = 66.8327, GNorm = 207.1843, lr_0 = 9.1537e-04
Validation prc-auc = 0.300604
Epoch 60
Validation prc-auc = 0.299845
Epoch 61
Validation prc-auc = 0.306019
Epoch 62
Validation prc-auc = 0.348623
Epoch 63
Validation prc-auc = 0.379166
Epoch 64
Loss = 3.2546e-01, PNorm = 66.8547, GNorm = 30.6588, lr_0 = 9.0754e-04
Validation prc-auc = 0.338586
Epoch 65
Validation prc-auc = 0.337144
Epoch 66
Validation prc-auc = 0.363214
Epoch 67
Validation prc-auc = 0.349390
Epoch 68
Validation prc-auc = 0.342835
Epoch 69
Loss = 1.2285e+00, PNorm = 66.8755, GNorm = 106.8057, lr_0 = 8.9978e-04
Validation prc-auc = 0.324791
Epoch 70
Validation prc-auc = 0.334879
Epoch 71
Validation prc-auc = 0.360294
Epoch 72
Validation prc-auc = 0.365632
Epoch 73
Validation prc-auc = 0.310463
Epoch 74
Loss = 1.0465e+00, PNorm = 66.8957, GNorm = 162.9926, lr_0 = 8.9209e-04
Validation prc-auc = 0.334969
Epoch 75
Validation prc-auc = 0.333646
Epoch 76
Validation prc-auc = 0.324934
Epoch 77
Validation prc-auc = 0.344199
Epoch 78
Validation prc-auc = 0.347954
Epoch 79
Loss = 4.8338e-01, PNorm = 66.9129, GNorm = 96.4901, lr_0 = 8.8447e-04
Validation prc-auc = 0.333186
Epoch 80
Validation prc-auc = 0.343885
Epoch 81
Validation prc-auc = 0.290382
Epoch 82
Validation prc-auc = 0.284234
Epoch 83
Validation prc-auc = 0.275169
Epoch 84
Loss = 6.1178e-01, PNorm = 66.9315, GNorm = 118.1410, lr_0 = 8.7691e-04
Validation prc-auc = 0.304202
Epoch 85
Validation prc-auc = 0.320864
Epoch 86
Validation prc-auc = 0.294356
Epoch 87
Validation prc-auc = 0.307523
Epoch 88
Validation prc-auc = 0.316365
Epoch 89
Loss = 1.0476e+00, PNorm = 66.9479, GNorm = 167.8023, lr_0 = 8.6941e-04
Validation prc-auc = 0.321893
Epoch 90
Validation prc-auc = 0.292839
Epoch 91
Validation prc-auc = 0.318067
Epoch 92
Validation prc-auc = 0.313697
Epoch 93
Validation prc-auc = 0.316542
Epoch 94
Loss = 1.0197e+00, PNorm = 66.9613, GNorm = 150.6913, lr_0 = 8.6198e-04
Validation prc-auc = 0.254541
Epoch 95
Validation prc-auc = 0.271508
Epoch 96
Validation prc-auc = 0.274498
Epoch 97
Validation prc-auc = 0.264766
Epoch 98
Validation prc-auc = 0.327103
Epoch 99
Loss = 7.4413e-02, PNorm = 66.9719, GNorm = 0.0000, lr_0 = 8.5461e-04
Validation prc-auc = 0.326430
Epoch 100
Validation prc-auc = 0.321490
Epoch 101
Validation prc-auc = 0.333128
Epoch 102
Validation prc-auc = 0.322362
Epoch 103
Validation prc-auc = 0.335016
Epoch 104
Loss = 4.7826e-01, PNorm = 66.9824, GNorm = 282.5091, lr_0 = 8.4730e-04
Validation prc-auc = 0.338614
Epoch 105
Validation prc-auc = 0.337171
Epoch 106
Validation prc-auc = 0.327472
Epoch 107
Validation prc-auc = 0.328808
Epoch 108
Validation prc-auc = 0.328180
Epoch 109
Loss = 4.3273e-01, PNorm = 66.9958, GNorm = 114.5327, lr_0 = 8.4006e-04
Validation prc-auc = 0.358251
Epoch 110
Validation prc-auc = 0.349023
Epoch 111
Validation prc-auc = 0.335217
Epoch 112
Validation prc-auc = 0.319891
Epoch 113
Validation prc-auc = 0.311717
Epoch 114
Loss = 1.5887e-01, PNorm = 67.0138, GNorm = 48.0951, lr_0 = 8.3288e-04
Validation prc-auc = 0.325011
Epoch 115
Validation prc-auc = 0.304738
Epoch 116
Validation prc-auc = 0.326352
Epoch 117
Validation prc-auc = 0.332093
Epoch 118
Validation prc-auc = 0.314456
Epoch 119
Loss = 3.5832e-01, PNorm = 67.0300, GNorm = 55.5254, lr_0 = 8.2576e-04
Validation prc-auc = 0.307941
Epoch 120
Validation prc-auc = 0.332379
Epoch 121
Validation prc-auc = 0.343203
Epoch 122
Validation prc-auc = 0.327389
Epoch 123
Validation prc-auc = 0.326411
Epoch 124
Loss = 6.4856e-03, PNorm = 67.0476, GNorm = 29.4558, lr_0 = 8.1870e-04
Validation prc-auc = 0.334909
Epoch 125
Validation prc-auc = 0.343622
Epoch 126
Validation prc-auc = 0.303839
Epoch 127
Validation prc-auc = 0.313110
Epoch 128
Validation prc-auc = 0.303351
Epoch 129
Loss = 5.3516e-01, PNorm = 67.0663, GNorm = 0.0010, lr_0 = 8.1170e-04
Validation prc-auc = 0.319502
Epoch 130
Validation prc-auc = 0.315463
Epoch 131
Validation prc-auc = 0.300490
Epoch 132
Validation prc-auc = 0.282234
Epoch 133
Validation prc-auc = 0.302821
Epoch 134
Loss = 3.4257e-01, PNorm = 67.0799, GNorm = 8.7165, lr_0 = 8.0476e-04
Validation prc-auc = 0.338897
Epoch 135
Validation prc-auc = 0.339976
Epoch 136
Validation prc-auc = 0.312213
Epoch 137
Validation prc-auc = 0.320220
Epoch 138
Validation prc-auc = 0.309091
Epoch 139
Loss = 6.6513e-01, PNorm = 67.0926, GNorm = 41.6589, lr_0 = 7.9788e-04
Validation prc-auc = 0.280424
Epoch 140
Validation prc-auc = 0.279571
Epoch 141
Validation prc-auc = 0.289209
Epoch 142
Validation prc-auc = 0.283073
Epoch 143
Validation prc-auc = 0.315038
Epoch 144
Loss = 4.9231e-01, PNorm = 67.1157, GNorm = 49.6516, lr_0 = 7.9106e-04
Validation prc-auc = 0.308776
Epoch 145
Validation prc-auc = 0.304510
Epoch 146
Validation prc-auc = 0.288920
Epoch 147
Validation prc-auc = 0.296298
Epoch 148
Validation prc-auc = 0.339063
Epoch 149
Loss = 5.9601e-01, PNorm = 67.1376, GNorm = 37.9162, lr_0 = 7.8430e-04
Validation prc-auc = 0.314825
Epoch 150
Validation prc-auc = 0.325434
Epoch 151
Validation prc-auc = 0.306354
Epoch 152
Validation prc-auc = 0.297489
Epoch 153
Validation prc-auc = 0.305594
Epoch 154
Loss = 9.1219e-01, PNorm = 67.1575, GNorm = 60.1580, lr_0 = 7.7759e-04
Validation prc-auc = 0.294303
Epoch 155
Validation prc-auc = 0.272257
Epoch 156
Validation prc-auc = 0.246491
Epoch 157
Validation prc-auc = 0.239349
Epoch 158
Validation prc-auc = 0.237714
Epoch 159
Loss = 9.7831e-01, PNorm = 67.1751, GNorm = 146.2089, lr_0 = 7.7095e-04
Validation prc-auc = 0.241236
Epoch 160
Validation prc-auc = 0.252481
Epoch 161
Validation prc-auc = 0.231113
Epoch 162
Validation prc-auc = 0.275651
Epoch 163
Validation prc-auc = 0.277110
Epoch 164
Loss = 1.2055e-01, PNorm = 67.1917, GNorm = 42.3402, lr_0 = 7.6436e-04
Validation prc-auc = 0.268079
Epoch 165
Validation prc-auc = 0.236208
Epoch 166
Validation prc-auc = 0.265516
Epoch 167
Validation prc-auc = 0.277296
Epoch 168
Validation prc-auc = 0.256478
Epoch 169
Loss = 9.4175e-08, PNorm = 67.2111, GNorm = 0.0009, lr_0 = 7.5782e-04
Validation prc-auc = 0.257882
Epoch 170
Validation prc-auc = 0.258361
Epoch 171
Validation prc-auc = 0.258255
Epoch 172
Validation prc-auc = 0.259953
Epoch 173
Validation prc-auc = 0.262119
Epoch 174
Loss = 1.9306e-01, PNorm = 67.2337, GNorm = 0.0000, lr_0 = 7.5134e-04
Validation prc-auc = 0.266669
Epoch 175
Validation prc-auc = 0.328440
Epoch 176
Validation prc-auc = 0.328905
Epoch 177
Validation prc-auc = 0.263448
Epoch 178
Validation prc-auc = 0.279013
Epoch 179
Loss = 7.2091e-01, PNorm = 67.2654, GNorm = 133.0741, lr_0 = 7.4492e-04
Validation prc-auc = 0.265525
Epoch 180
Validation prc-auc = 0.253986
Epoch 181
Validation prc-auc = 0.252814
Epoch 182
Validation prc-auc = 0.269731
Epoch 183
Validation prc-auc = 0.302209
Epoch 184
Loss = 2.2826e+00, PNorm = 67.2961, GNorm = 172.7700, lr_0 = 7.3855e-04
Validation prc-auc = 0.303154
Epoch 185
Validation prc-auc = 0.258196
Epoch 186
Validation prc-auc = 0.255739
Epoch 187
Validation prc-auc = 0.266253
Epoch 188
Validation prc-auc = 0.251055
Epoch 189
Loss = 9.8358e-01, PNorm = 67.3249, GNorm = 122.2152, lr_0 = 7.3224e-04
Validation prc-auc = 0.268538
Epoch 190
Validation prc-auc = 0.332700
Epoch 191
Validation prc-auc = 0.335594
Epoch 192
Validation prc-auc = 0.306797
Epoch 193
Validation prc-auc = 0.283204
Epoch 194
Loss = 6.1936e-02, PNorm = 67.3488, GNorm = 0.5908, lr_0 = 7.2598e-04
Validation prc-auc = 0.290270
Epoch 195
Validation prc-auc = 0.302499
Epoch 196
Validation prc-auc = 0.328968
Epoch 197
Validation prc-auc = 0.332605
Epoch 198
Validation prc-auc = 0.315752
Epoch 199
Loss = 6.3124e-01, PNorm = 67.3695, GNorm = 81.9935, lr_0 = 7.1977e-04
Validation prc-auc = 0.306073
Epoch 200
Validation prc-auc = 0.303951
Epoch 201
Validation prc-auc = 0.274789
Epoch 202
Validation prc-auc = 0.280431
Epoch 203
Validation prc-auc = 0.268339
Epoch 204
Loss = 0.0000e+00, PNorm = 67.3820, GNorm = 0.0000, lr_0 = 7.1362e-04
Validation prc-auc = 0.303788
Epoch 205
Validation prc-auc = 0.278303
Epoch 206
Validation prc-auc = 0.282694
Epoch 207
Validation prc-auc = 0.284150
Epoch 208
Validation prc-auc = 0.286502
Epoch 209
Loss = 2.1683e-01, PNorm = 67.3909, GNorm = 2.9497, lr_0 = 7.0752e-04
Validation prc-auc = 0.287024
Epoch 210
Validation prc-auc = 0.283449
Epoch 211
Validation prc-auc = 0.277165
Epoch 212
Validation prc-auc = 0.289913
Epoch 213
Validation prc-auc = 0.313910
Epoch 214
Loss = 1.0501e-04, PNorm = 67.3982, GNorm = 0.7716, lr_0 = 7.0147e-04
Validation prc-auc = 0.313849
Epoch 215
Validation prc-auc = 0.323336
Epoch 216
Validation prc-auc = 0.320862
Epoch 217
Validation prc-auc = 0.320504
Epoch 218
Validation prc-auc = 0.321634
Epoch 219
Loss = 1.6762e-01, PNorm = 67.4055, GNorm = 0.0000, lr_0 = 6.9548e-04
Validation prc-auc = 0.335806
Epoch 220
Validation prc-auc = 0.332485
Epoch 221
Validation prc-auc = 0.333013
Epoch 222
Validation prc-auc = 0.332743
Epoch 223
Validation prc-auc = 0.313901
Epoch 224
Loss = 8.0665e-03, PNorm = 67.4135, GNorm = 0.0000, lr_0 = 6.8953e-04
Validation prc-auc = 0.306568
Epoch 225
Validation prc-auc = 0.311330
Epoch 226
Validation prc-auc = 0.306992
Epoch 227
Validation prc-auc = 0.294166
Epoch 228
Validation prc-auc = 0.292953
Epoch 229
Loss = 6.2564e-05, PNorm = 67.4236, GNorm = 0.0025, lr_0 = 6.8364e-04
Validation prc-auc = 0.280125
Epoch 230
Validation prc-auc = 0.281628
Epoch 231
Validation prc-auc = 0.285571
Epoch 232
Validation prc-auc = 0.287108
Epoch 233
Validation prc-auc = 0.288895
Epoch 234
Loss = 1.0940e-01, PNorm = 67.4307, GNorm = 0.0000, lr_0 = 6.7779e-04
Validation prc-auc = 0.322112
Epoch 235
Validation prc-auc = 0.327543
Epoch 236
Validation prc-auc = 0.295853
Epoch 237
Validation prc-auc = 0.288534
Epoch 238
Validation prc-auc = 0.294992
Epoch 239
Loss = 1.0454e-06, PNorm = 67.4337, GNorm = 0.0062, lr_0 = 6.7200e-04
Validation prc-auc = 0.289096
Epoch 240
Validation prc-auc = 0.286113
Epoch 241
Validation prc-auc = 0.284217
Epoch 242
Validation prc-auc = 0.295358
Epoch 243
Validation prc-auc = 0.313935
Epoch 244
Loss = 2.8284e-01, PNorm = 67.4450, GNorm = 106.7216, lr_0 = 6.6625e-04
Validation prc-auc = 0.328587
Epoch 245
Validation prc-auc = 0.332477
Epoch 246
Validation prc-auc = 0.324823
Epoch 247
Validation prc-auc = 0.303405
Epoch 248
Validation prc-auc = 0.291679
Epoch 249
Loss = 6.4471e-01, PNorm = 67.4788, GNorm = 55.2459, lr_0 = 6.6056e-04
Validation prc-auc = 0.321895
Epoch 250
Validation prc-auc = 0.322513
Epoch 251
Validation prc-auc = 0.327032
Epoch 252
Validation prc-auc = 0.327904
Epoch 253
Validation prc-auc = 0.358665
Epoch 254
Loss = 1.1085e+00, PNorm = 67.5102, GNorm = 0.0001, lr_0 = 6.5491e-04
Validation prc-auc = 0.331838
Epoch 255
Validation prc-auc = 0.326911
Epoch 256
Validation prc-auc = 0.295113
Epoch 257
Validation prc-auc = 0.289089
Epoch 258
Validation prc-auc = 0.288058
Epoch 259
Loss = 1.5900e+00, PNorm = 67.5386, GNorm = 178.1340, lr_0 = 6.4931e-04
Validation prc-auc = 0.284136
Epoch 260
Validation prc-auc = 0.282749
Epoch 261
Validation prc-auc = 0.280792
Epoch 262
Validation prc-auc = 0.282164
Epoch 263
Validation prc-auc = 0.274554
Epoch 264
Loss = 2.4387e-06, PNorm = 67.5698, GNorm = 0.0000, lr_0 = 6.4376e-04
Validation prc-auc = 0.274805
Epoch 265
Validation prc-auc = 0.262747
Epoch 266
Validation prc-auc = 0.256041
Epoch 267
Validation prc-auc = 0.248853
Epoch 268
Validation prc-auc = 0.255865
Epoch 269
Loss = 1.8437e-01, PNorm = 67.5925, GNorm = 104.1784, lr_0 = 6.3826e-04
Validation prc-auc = 0.264099
Epoch 270
Validation prc-auc = 0.259074
Epoch 271
Validation prc-auc = 0.263294
Epoch 272
Validation prc-auc = 0.276553
Epoch 273
Validation prc-auc = 0.296831
Epoch 274
Loss = 1.1122e-02, PNorm = 67.6099, GNorm = 0.0000, lr_0 = 6.3280e-04
Validation prc-auc = 0.351341
Epoch 275
Validation prc-auc = 0.365539
Epoch 276
Validation prc-auc = 0.340141
Epoch 277
Validation prc-auc = 0.319377
Epoch 278
Validation prc-auc = 0.344506
Epoch 279
Loss = 2.5191e-03, PNorm = 67.6328, GNorm = 5.8118, lr_0 = 6.2739e-04
Validation prc-auc = 0.336106
Epoch 280
Validation prc-auc = 0.336106
Epoch 281
Validation prc-auc = 0.309665
Epoch 282
Validation prc-auc = 0.305417
Epoch 283
Validation prc-auc = 0.323862
Epoch 284
Loss = 1.1981e+00, PNorm = 67.6720, GNorm = 229.9862, lr_0 = 6.2203e-04
Validation prc-auc = 0.351053
Epoch 285
Validation prc-auc = 0.328732
Epoch 286
Validation prc-auc = 0.345087
Epoch 287
Validation prc-auc = 0.334036
Epoch 288
Validation prc-auc = 0.317167
Epoch 289
Loss = 3.2432e-01, PNorm = 67.7215, GNorm = 39.7311, lr_0 = 6.1671e-04
Validation prc-auc = 0.342509
Epoch 290
Validation prc-auc = 0.363372
Epoch 291
Validation prc-auc = 0.379691
Epoch 292
Validation prc-auc = 0.399769
Epoch 293
Validation prc-auc = 0.306896
Epoch 294
Loss = 5.3083e-02, PNorm = 67.7666, GNorm = 0.0000, lr_0 = 6.1144e-04
Validation prc-auc = 0.288210
Epoch 295
Validation prc-auc = 0.291605
Epoch 296
Validation prc-auc = 0.298748
Epoch 297
Validation prc-auc = 0.297052
Epoch 298
Validation prc-auc = 0.329637
Epoch 299
Loss = 2.3811e-01, PNorm = 67.7917, GNorm = 52.6946, lr_0 = 6.0621e-04
Validation prc-auc = 0.326161
Model 0 best validation prc-auc = 0.549669 on epoch 1
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.534591
Ensemble test prc-auc = 0.534591
Fold 8
Splitting data with seed 8
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.05, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1300, bias=False)
        (W_h): Linear(in_features=1300, out_features=1300, bias=False)
        (W_o): Linear(in_features=1433, out_features=1300, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=1600, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.05, inplace=False)
    (4): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 5,827,901
Moving model to cuda
Epoch 0
Validation prc-auc = 0.351791
Epoch 1
Validation prc-auc = 0.521787
Epoch 2
Validation prc-auc = 0.287916
Epoch 3
Validation prc-auc = 0.370587
Epoch 4
Loss = 2.6231e+01, PNorm = 66.0920, GNorm = 1037.9173, lr_0 = 6.5000e-04
Validation prc-auc = 0.378763
Epoch 5
Validation prc-auc = 0.345459
Epoch 6
Validation prc-auc = 0.359950
Epoch 7
Validation prc-auc = 0.355634
Epoch 8
Validation prc-auc = 0.322552
Epoch 9
Loss = 9.6187e+00, PNorm = 66.2945, GNorm = 169.3374, lr_0 = 9.9743e-04
Validation prc-auc = 0.331844
Epoch 10
Validation prc-auc = 0.306972
Epoch 11
Validation prc-auc = 0.282773
Epoch 12
Validation prc-auc = 0.273078
Epoch 13
Validation prc-auc = 0.285622
Epoch 14
Loss = 3.2102e+00, PNorm = 66.4899, GNorm = 290.1222, lr_0 = 9.8890e-04
Validation prc-auc = 0.288984
Epoch 15
Validation prc-auc = 0.290369
Epoch 16
Validation prc-auc = 0.284287
Epoch 17
Validation prc-auc = 0.268616
Epoch 18
Validation prc-auc = 0.310294
Epoch 19
Loss = 2.7113e+00, PNorm = 66.5984, GNorm = 36.7300, lr_0 = 9.8045e-04
Validation prc-auc = 0.311359
Epoch 20
Validation prc-auc = 0.302068
Epoch 21
Validation prc-auc = 0.299217
Epoch 22
Validation prc-auc = 0.274951
Epoch 23
Validation prc-auc = 0.300617
Epoch 24
Loss = 4.4289e+00, PNorm = 66.6550, GNorm = 166.2504, lr_0 = 9.7207e-04
Validation prc-auc = 0.309632
Epoch 25
Validation prc-auc = 0.231501
Epoch 26
Validation prc-auc = 0.271142
Epoch 27
Validation prc-auc = 0.299503
Epoch 28
Validation prc-auc = 0.280652
Epoch 29
Loss = 1.3652e+00, PNorm = 66.6887, GNorm = 342.0232, lr_0 = 9.6376e-04
Validation prc-auc = 0.296573
Epoch 30
Validation prc-auc = 0.299301
Epoch 31
Validation prc-auc = 0.296354
Epoch 32
Validation prc-auc = 0.334583
Epoch 33
Validation prc-auc = 0.321810
Epoch 34
Loss = 1.2943e+00, PNorm = 66.7130, GNorm = 101.6276, lr_0 = 9.5552e-04
Validation prc-auc = 0.299570
Epoch 35
Validation prc-auc = 0.319269
Epoch 36
Validation prc-auc = 0.345985
Epoch 37
Validation prc-auc = 0.349871
Epoch 38
Validation prc-auc = 0.325503
Epoch 39
Loss = 3.2842e+00, PNorm = 66.7321, GNorm = 373.3164, lr_0 = 9.4735e-04
Validation prc-auc = 0.312850
Epoch 40
Validation prc-auc = 0.360514
Epoch 41
Validation prc-auc = 0.345118
Epoch 42
Validation prc-auc = 0.330577
Epoch 43
Validation prc-auc = 0.317796
Epoch 44
Loss = 1.3608e+00, PNorm = 66.7480, GNorm = 90.5096, lr_0 = 9.3925e-04
Validation prc-auc = 0.299505
Epoch 45
Validation prc-auc = 0.330310
Epoch 46
Validation prc-auc = 0.341325
Epoch 47
Validation prc-auc = 0.343122
Epoch 48
Validation prc-auc = 0.347293
Epoch 49
Loss = 1.2846e+00, PNorm = 66.7652, GNorm = 97.1175, lr_0 = 9.3122e-04
Validation prc-auc = 0.366630
Epoch 50
Validation prc-auc = 0.352471
Epoch 51
Validation prc-auc = 0.302628
Epoch 52
Validation prc-auc = 0.311326
Epoch 53
Validation prc-auc = 0.291757
Epoch 54
Loss = 2.2124e+00, PNorm = 66.7804, GNorm = 131.5748, lr_0 = 9.2326e-04
Validation prc-auc = 0.318224
Epoch 55
Validation prc-auc = 0.333352
Epoch 56
Validation prc-auc = 0.354640
Epoch 57
Validation prc-auc = 0.379164
Epoch 58
Validation prc-auc = 0.330583
Epoch 59
Loss = 7.7616e-01, PNorm = 66.8005, GNorm = 44.8558, lr_0 = 9.1537e-04
Validation prc-auc = 0.325952
Epoch 60
Validation prc-auc = 0.300849
Epoch 61
Validation prc-auc = 0.306509
Epoch 62
Validation prc-auc = 0.306452
Epoch 63
Validation prc-auc = 0.319318
Epoch 64
Loss = 9.6177e-02, PNorm = 66.8231, GNorm = 182.8986, lr_0 = 9.0754e-04
Validation prc-auc = 0.279896
Epoch 65
Validation prc-auc = 0.280296
Epoch 66
Validation prc-auc = 0.278463
Epoch 67
Validation prc-auc = 0.314433
Epoch 68
Validation prc-auc = 0.309021
Epoch 69
Loss = 5.3261e-01, PNorm = 66.8431, GNorm = 47.4112, lr_0 = 8.9978e-04
Validation prc-auc = 0.301539
Epoch 70
Validation prc-auc = 0.308205
Epoch 71
Validation prc-auc = 0.321405
Epoch 72
Validation prc-auc = 0.307147
Epoch 73
Validation prc-auc = 0.289330
Epoch 74
Loss = 5.0573e-01, PNorm = 66.8606, GNorm = 64.4374, lr_0 = 8.9209e-04
Validation prc-auc = 0.283825
Epoch 75
Validation prc-auc = 0.241572
Epoch 76
Validation prc-auc = 0.200343
Epoch 77
Validation prc-auc = 0.197318
Epoch 78
Validation prc-auc = 0.302716
Epoch 79
Loss = 7.0537e-01, PNorm = 66.8744, GNorm = 175.0091, lr_0 = 8.8447e-04
Validation prc-auc = 0.339264
Epoch 80
Validation prc-auc = 0.351240
Epoch 81
Validation prc-auc = 0.352837
Epoch 82
Validation prc-auc = 0.353993
Epoch 83
Validation prc-auc = 0.346761
Epoch 84
Loss = 8.8734e-02, PNorm = 66.8879, GNorm = 47.7311, lr_0 = 8.7691e-04
Validation prc-auc = 0.346780
Epoch 85
Validation prc-auc = 0.319202
Epoch 86
Validation prc-auc = 0.309325
Epoch 87
Validation prc-auc = 0.268325
Epoch 88
Validation prc-auc = 0.247949
Epoch 89
Loss = 7.5625e-01, PNorm = 66.9132, GNorm = 131.6645, lr_0 = 8.6941e-04
Validation prc-auc = 0.245694
Epoch 90
Validation prc-auc = 0.246705
Epoch 91
Validation prc-auc = 0.282308
Epoch 92
Validation prc-auc = 0.253227
Epoch 93
Validation prc-auc = 0.259154
Epoch 94
Loss = 7.7570e-01, PNorm = 66.9399, GNorm = 76.6551, lr_0 = 8.6198e-04
Validation prc-auc = 0.271427
Epoch 95
Validation prc-auc = 0.277440
Epoch 96
Validation prc-auc = 0.286083
Epoch 97
Validation prc-auc = 0.301509
Epoch 98
Validation prc-auc = 0.312962
Epoch 99
Loss = 7.5111e-01, PNorm = 66.9627, GNorm = 19.1301, lr_0 = 8.5461e-04
Validation prc-auc = 0.311073
Epoch 100
Validation prc-auc = 0.319778
Epoch 101
Validation prc-auc = 0.294936
Epoch 102
Validation prc-auc = 0.283614
Epoch 103
Validation prc-auc = 0.273060
Epoch 104
Loss = 1.5602e+00, PNorm = 66.9846, GNorm = 271.7256, lr_0 = 8.4730e-04
Validation prc-auc = 0.268348
Epoch 105
Validation prc-auc = 0.350773
Epoch 106
Validation prc-auc = 0.330823
Epoch 107
Validation prc-auc = 0.319106
Epoch 108
Validation prc-auc = 0.340357
Epoch 109
Loss = 1.3941e-04, PNorm = 67.0028, GNorm = 0.0000, lr_0 = 8.4006e-04
Validation prc-auc = 0.337844
Epoch 110
Validation prc-auc = 0.323799
Epoch 111
Validation prc-auc = 0.351500
Epoch 112
Validation prc-auc = 0.240841
Epoch 113
Validation prc-auc = 0.241733
Epoch 114
Loss = 1.0709e-01, PNorm = 67.0221, GNorm = 67.5498, lr_0 = 8.3288e-04
Validation prc-auc = 0.352631
Epoch 115
Validation prc-auc = 0.322221
Epoch 116
Validation prc-auc = 0.346469
Epoch 117
Validation prc-auc = 0.321754
Epoch 118
Validation prc-auc = 0.344283
Epoch 119
Loss = 1.3299e-01, PNorm = 67.0402, GNorm = 103.1846, lr_0 = 8.2576e-04
Validation prc-auc = 0.330665
Epoch 120
Validation prc-auc = 0.312289
Epoch 121
Validation prc-auc = 0.279194
Epoch 122
Validation prc-auc = 0.355627
Epoch 123
Validation prc-auc = 0.258660
Epoch 124
Loss = 4.8649e-01, PNorm = 67.0678, GNorm = 217.7974, lr_0 = 8.1870e-04
Validation prc-auc = 0.258481
Epoch 125
Validation prc-auc = 0.281141
Epoch 126
Validation prc-auc = 0.280502
Epoch 127
Validation prc-auc = 0.284691
Epoch 128
Validation prc-auc = 0.271941
Epoch 129
Loss = 1.7516e+00, PNorm = 67.1001, GNorm = 188.5239, lr_0 = 8.1170e-04
Validation prc-auc = 0.283679
Epoch 130
Validation prc-auc = 0.301333
Epoch 131
Validation prc-auc = 0.292786
Epoch 132
Validation prc-auc = 0.290549
Epoch 133
Validation prc-auc = 0.269984
Epoch 134
Loss = 4.0846e-01, PNorm = 67.1336, GNorm = 158.6832, lr_0 = 8.0476e-04
Validation prc-auc = 0.274419
Epoch 135
Validation prc-auc = 0.264841
Epoch 136
Validation prc-auc = 0.309542
Epoch 137
Validation prc-auc = 0.307572
Epoch 138
Validation prc-auc = 0.304252
Epoch 139
Loss = 3.8447e-01, PNorm = 67.1635, GNorm = 39.0829, lr_0 = 7.9788e-04
Validation prc-auc = 0.250476
Epoch 140
Validation prc-auc = 0.260477
Epoch 141
Validation prc-auc = 0.266348
Epoch 142
Validation prc-auc = 0.284261
Epoch 143
Validation prc-auc = 0.301185
Epoch 144
Loss = 1.6894e-01, PNorm = 67.1873, GNorm = 58.7158, lr_0 = 7.9106e-04
Validation prc-auc = 0.288992
Epoch 145
Validation prc-auc = 0.289966
Epoch 146
Validation prc-auc = 0.286395
Epoch 147
Validation prc-auc = 0.291297
Epoch 148
Validation prc-auc = 0.289592
Epoch 149
Loss = 5.5710e-01, PNorm = 67.2060, GNorm = 108.2340, lr_0 = 7.8430e-04
Validation prc-auc = 0.298389
Epoch 150
Validation prc-auc = 0.324258
Epoch 151
Validation prc-auc = 0.294137
Epoch 152
Validation prc-auc = 0.297378
Epoch 153
Validation prc-auc = 0.302998
Epoch 154
Loss = 5.0670e-01, PNorm = 67.2355, GNorm = 97.0025, lr_0 = 7.7759e-04
Validation prc-auc = 0.292226
Epoch 155
Validation prc-auc = 0.284514
Epoch 156
Validation prc-auc = 0.277407
Epoch 157
Validation prc-auc = 0.267300
Epoch 158
Validation prc-auc = 0.269707
Epoch 159
Loss = 1.0129e-01, PNorm = 67.2911, GNorm = 0.0037, lr_0 = 7.7095e-04
Validation prc-auc = 0.248377
Epoch 160
Validation prc-auc = 0.258586
Epoch 161
Validation prc-auc = 0.245079
Epoch 162
Validation prc-auc = 0.236443
Epoch 163
Validation prc-auc = 0.244967
Epoch 164
Loss = 1.6705e-01, PNorm = 67.3271, GNorm = 1.0331, lr_0 = 7.6436e-04
Validation prc-auc = 0.231156
Epoch 165
Validation prc-auc = 0.232907
Epoch 166
Validation prc-auc = 0.236571
Epoch 167
Validation prc-auc = 0.233032
Epoch 168
Validation prc-auc = 0.254440
Epoch 169
Loss = 1.8348e+00, PNorm = 67.3695, GNorm = 197.9209, lr_0 = 7.5782e-04
Validation prc-auc = 0.246040
Epoch 170
Validation prc-auc = 0.255240
Epoch 171
Validation prc-auc = 0.280239
Epoch 172
Validation prc-auc = 0.306508
Epoch 173
Validation prc-auc = 0.274653
Epoch 174
Loss = 2.9865e-01, PNorm = 67.4084, GNorm = 40.4839, lr_0 = 7.5134e-04
Validation prc-auc = 0.273951
Epoch 175
Validation prc-auc = 0.281688
Epoch 176
Validation prc-auc = 0.250924
Epoch 177
Validation prc-auc = 0.253203
Epoch 178
Validation prc-auc = 0.250867
Epoch 179
Loss = 1.0672e+00, PNorm = 67.4472, GNorm = 122.8745, lr_0 = 7.4492e-04
Validation prc-auc = 0.246314
Epoch 180
Validation prc-auc = 0.315523
Epoch 181
Validation prc-auc = 0.350434
Epoch 182
Validation prc-auc = 0.316253
Epoch 183
Validation prc-auc = 0.308400
Epoch 184
Loss = 1.7760e+00, PNorm = 67.4759, GNorm = 255.6498, lr_0 = 7.3855e-04
Validation prc-auc = 0.280255
Epoch 185
Validation prc-auc = 0.274263
Epoch 186
Validation prc-auc = 0.267797
Epoch 187
Validation prc-auc = 0.290601
Epoch 188
Validation prc-auc = 0.272658
Epoch 189
Loss = 1.4232e+00, PNorm = 67.5014, GNorm = 96.2219, lr_0 = 7.3224e-04
Validation prc-auc = 0.284947
Epoch 190
Validation prc-auc = 0.316568
Epoch 191
Validation prc-auc = 0.309448
Epoch 192
Validation prc-auc = 0.296495
Epoch 193
Validation prc-auc = 0.289817
Epoch 194
Loss = 3.2547e-01, PNorm = 67.5262, GNorm = 91.4507, lr_0 = 7.2598e-04
Validation prc-auc = 0.291860
Epoch 195
Validation prc-auc = 0.288263
Epoch 196
Validation prc-auc = 0.293675
Epoch 197
Validation prc-auc = 0.298356
Epoch 198
Validation prc-auc = 0.288896
Epoch 199
Loss = 1.1906e-01, PNorm = 67.5507, GNorm = 79.4787, lr_0 = 7.1977e-04
Validation prc-auc = 0.295060
Epoch 200
Validation prc-auc = 0.321256
Epoch 201
Validation prc-auc = 0.305638
Epoch 202
Validation prc-auc = 0.308974
Epoch 203
Validation prc-auc = 0.314992
Epoch 204
Loss = 2.8088e-01, PNorm = 67.5764, GNorm = 0.1828, lr_0 = 7.1362e-04
Validation prc-auc = 0.333299
Epoch 205
Validation prc-auc = 0.320333
Epoch 206
Validation prc-auc = 0.321989
Epoch 207
Validation prc-auc = 0.298661
Epoch 208
Validation prc-auc = 0.300507
Epoch 209
Loss = 4.7745e-02, PNorm = 67.6226, GNorm = 0.0011, lr_0 = 7.0752e-04
Validation prc-auc = 0.295415
Epoch 210
Validation prc-auc = 0.295114
Epoch 211
Validation prc-auc = 0.295267
Epoch 212
Validation prc-auc = 0.310091
Epoch 213
Validation prc-auc = 0.300713
Epoch 214
Loss = 1.3984e-01, PNorm = 67.6716, GNorm = 78.9088, lr_0 = 7.0147e-04
Validation prc-auc = 0.329369
Epoch 215
Validation prc-auc = 0.323970
Epoch 216
Validation prc-auc = 0.307087
Epoch 217
Validation prc-auc = 0.306845
Epoch 218
Validation prc-auc = 0.314518
Epoch 219
Loss = 1.8351e-05, PNorm = 67.7034, GNorm = 0.0530, lr_0 = 6.9548e-04
Validation prc-auc = 0.299153
Epoch 220
Validation prc-auc = 0.324311
Epoch 221
Validation prc-auc = 0.345588
Epoch 222
Validation prc-auc = 0.340620
Epoch 223
Validation prc-auc = 0.354119
Epoch 224
Loss = 4.1321e-01, PNorm = 67.7273, GNorm = 0.0000, lr_0 = 6.8953e-04
Validation prc-auc = 0.342410
Epoch 225
Validation prc-auc = 0.317134
Epoch 226
Validation prc-auc = 0.312615
Epoch 227
Validation prc-auc = 0.326543
Epoch 228
Validation prc-auc = 0.321597
Epoch 229
Loss = 7.0367e-05, PNorm = 67.7421, GNorm = 0.2817, lr_0 = 6.8364e-04
Validation prc-auc = 0.298988
Epoch 230
Validation prc-auc = 0.290970
Epoch 231
Validation prc-auc = 0.290266
Epoch 232
Validation prc-auc = 0.298922
Epoch 233
Validation prc-auc = 0.305129
Epoch 234
Loss = 1.0855e-02, PNorm = 67.7543, GNorm = 0.0000, lr_0 = 6.7779e-04
Validation prc-auc = 0.299598
Epoch 235
Validation prc-auc = 0.278107
Epoch 236
Validation prc-auc = 0.276760
Epoch 237
Validation prc-auc = 0.275109
Epoch 238
Validation prc-auc = 0.272316
Epoch 239
Loss = 6.4798e-01, PNorm = 67.7679, GNorm = 0.0001, lr_0 = 6.7200e-04
Validation prc-auc = 0.277863
Epoch 240
Validation prc-auc = 0.300067
Epoch 241
Validation prc-auc = 0.310936
Epoch 242
Validation prc-auc = 0.283736
Epoch 243
Validation prc-auc = 0.278265
Epoch 244
Loss = 5.4910e-01, PNorm = 67.7963, GNorm = 0.0000, lr_0 = 6.6625e-04
Validation prc-auc = 0.282613
Epoch 245
Validation prc-auc = 0.284225
Epoch 246
Validation prc-auc = 0.280263
Epoch 247
Validation prc-auc = 0.290291
Epoch 248
Validation prc-auc = 0.283759
Epoch 249
Loss = 2.7463e-01, PNorm = 67.8135, GNorm = 0.0049, lr_0 = 6.6056e-04
Validation prc-auc = 0.282212
Epoch 250
Validation prc-auc = 0.323053
Epoch 251
Validation prc-auc = 0.322608
Epoch 252
Validation prc-auc = 0.343930
Epoch 253
Validation prc-auc = 0.312921
Epoch 254
Loss = 2.8969e-02, PNorm = 67.8351, GNorm = 40.4244, lr_0 = 6.5491e-04
Validation prc-auc = 0.330714
Epoch 255
Validation prc-auc = 0.330664
Epoch 256
Validation prc-auc = 0.288958
Epoch 257
Validation prc-auc = 0.277351
Epoch 258
Validation prc-auc = 0.298689
Epoch 259
Loss = 6.3756e-01, PNorm = 67.8766, GNorm = 0.0001, lr_0 = 6.4931e-04
Validation prc-auc = 0.277973
Epoch 260
Validation prc-auc = 0.301530
Epoch 261
Validation prc-auc = 0.319291
Epoch 262
Validation prc-auc = 0.353357
Epoch 263
Validation prc-auc = 0.307764
Epoch 264
Loss = 1.3772e-01, PNorm = 67.9146, GNorm = 0.0000, lr_0 = 6.4376e-04
Validation prc-auc = 0.329203
Epoch 265
Validation prc-auc = 0.353501
Epoch 266
Validation prc-auc = 0.332108
Epoch 267
Validation prc-auc = 0.285696
Epoch 268
Validation prc-auc = 0.291985
Epoch 269
Loss = 9.8193e-01, PNorm = 67.9454, GNorm = 208.7508, lr_0 = 6.3826e-04
Validation prc-auc = 0.295585
Epoch 270
Validation prc-auc = 0.333363
Epoch 271
Validation prc-auc = 0.375523
Epoch 272
Validation prc-auc = 0.368369
Epoch 273
Validation prc-auc = 0.346609
Epoch 274
Loss = 1.1345e-01, PNorm = 67.9869, GNorm = 2.0919, lr_0 = 6.3280e-04
Validation prc-auc = 0.310254
Epoch 275
Validation prc-auc = 0.241448
Epoch 276
Validation prc-auc = 0.295066
Epoch 277
Validation prc-auc = 0.303944
Epoch 278
Validation prc-auc = 0.299849
Epoch 279
Loss = 3.4294e-01, PNorm = 68.0289, GNorm = 51.9989, lr_0 = 6.2739e-04
Validation prc-auc = 0.299175
Epoch 280
Validation prc-auc = 0.302855
Epoch 281
Validation prc-auc = 0.279606
Epoch 282
Validation prc-auc = 0.291204
Epoch 283
Validation prc-auc = 0.278382
Epoch 284
Loss = 1.3953e-01, PNorm = 68.0639, GNorm = 129.8649, lr_0 = 6.2203e-04
Validation prc-auc = 0.278719
Epoch 285
Validation prc-auc = 0.281971
Epoch 286
Validation prc-auc = 0.276861
Epoch 287
Validation prc-auc = 0.278224
Epoch 288
Validation prc-auc = 0.279061
Epoch 289
Loss = 2.2927e+00, PNorm = 68.1134, GNorm = 115.4348, lr_0 = 6.1671e-04
Validation prc-auc = 0.281144
Epoch 290
Validation prc-auc = 0.286900
Epoch 291
Validation prc-auc = 0.293246
Epoch 292
Validation prc-auc = 0.306496
Epoch 293
Validation prc-auc = 0.303462
Epoch 294
Loss = 7.1826e-02, PNorm = 68.1633, GNorm = 0.0380, lr_0 = 6.1144e-04
Validation prc-auc = 0.302400
Epoch 295
Validation prc-auc = 0.334306
Epoch 296
Validation prc-auc = 0.330450
Epoch 297
Validation prc-auc = 0.331579
Epoch 298
Validation prc-auc = 0.333294
Epoch 299
Loss = 2.0266e-08, PNorm = 68.2258, GNorm = 0.0000, lr_0 = 6.0621e-04
Validation prc-auc = 0.338818
Model 0 best validation prc-auc = 0.521787 on epoch 1
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.535948
Ensemble test prc-auc = 0.535948
Fold 9
Splitting data with seed 9
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.05, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1300, bias=False)
        (W_h): Linear(in_features=1300, out_features=1300, bias=False)
        (W_o): Linear(in_features=1433, out_features=1300, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=1600, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.05, inplace=False)
    (4): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 5,827,901
Moving model to cuda
Epoch 0
Validation prc-auc = 0.351117
Epoch 1
Validation prc-auc = 0.548701
Epoch 2
Validation prc-auc = 0.384373
Epoch 3
Validation prc-auc = 0.375938
Epoch 4
Loss = 2.5038e+01, PNorm = 66.0923, GNorm = 1469.7511, lr_0 = 6.5000e-04
Validation prc-auc = 0.364945
Epoch 5
Validation prc-auc = 0.367516
Epoch 6
Validation prc-auc = 0.396435
Epoch 7
Validation prc-auc = 0.363695
Epoch 8
Validation prc-auc = 0.366330
Epoch 9
Loss = 2.0922e+01, PNorm = 66.3095, GNorm = 1097.5456, lr_0 = 9.9743e-04
Validation prc-auc = 0.297191
Epoch 10
Validation prc-auc = 0.387654
Epoch 11
Validation prc-auc = 0.351908
Epoch 12
Validation prc-auc = 0.250456
Epoch 13
Validation prc-auc = 0.258685
Epoch 14
Loss = 4.7847e+00, PNorm = 66.5180, GNorm = 122.7272, lr_0 = 9.8890e-04
Validation prc-auc = 0.321075
Epoch 15
Validation prc-auc = 0.329866
Epoch 16
Validation prc-auc = 0.354018
Epoch 17
Validation prc-auc = 0.230806
Epoch 18
Validation prc-auc = 0.274419
Epoch 19
Loss = 5.2636e+00, PNorm = 66.6337, GNorm = 216.8396, lr_0 = 9.8045e-04
Validation prc-auc = 0.318091
Epoch 20
Validation prc-auc = 0.317072
Epoch 21
Validation prc-auc = 0.278922
Epoch 22
Validation prc-auc = 0.312900
Epoch 23
Validation prc-auc = 0.299124
Epoch 24
Loss = 1.4384e+00, PNorm = 66.6938, GNorm = 204.1412, lr_0 = 9.7207e-04
Validation prc-auc = 0.341039
Epoch 25
Validation prc-auc = 0.356043
Epoch 26
Validation prc-auc = 0.354207
Epoch 27
Validation prc-auc = 0.338784
Epoch 28
Validation prc-auc = 0.366125
Epoch 29
Loss = 3.2206e+00, PNorm = 66.7293, GNorm = 97.8576, lr_0 = 9.6376e-04
Validation prc-auc = 0.315793
Epoch 30
Validation prc-auc = 0.316137
Epoch 31
Validation prc-auc = 0.361535
Epoch 32
Validation prc-auc = 0.331377
Epoch 33
Validation prc-auc = 0.320209
Epoch 34
Loss = 4.9419e-01, PNorm = 66.7560, GNorm = 165.8731, lr_0 = 9.5552e-04
Validation prc-auc = 0.339599
Epoch 35
Validation prc-auc = 0.321036
Epoch 36
Validation prc-auc = 0.323647
Epoch 37
Validation prc-auc = 0.227431
Epoch 38
Validation prc-auc = 0.183981
Epoch 39
Loss = 1.9800e+00, PNorm = 66.7782, GNorm = 111.7016, lr_0 = 9.4735e-04
Validation prc-auc = 0.200571
Epoch 40
Validation prc-auc = 0.349062
Epoch 41
Validation prc-auc = 0.316270
Epoch 42
Validation prc-auc = 0.333764
Epoch 43
Validation prc-auc = 0.329068
Epoch 44
Loss = 2.2859e+00, PNorm = 66.7953, GNorm = 169.3259, lr_0 = 9.3925e-04
Validation prc-auc = 0.337961
Epoch 45
Validation prc-auc = 0.332609
Epoch 46
Validation prc-auc = 0.358430
Epoch 47
Validation prc-auc = 0.321286
Epoch 48
Validation prc-auc = 0.323895
Epoch 49
Loss = 2.1145e+00, PNorm = 66.8081, GNorm = 190.1350, lr_0 = 9.3122e-04
Validation prc-auc = 0.324812
Epoch 50
Validation prc-auc = 0.330222
Epoch 51
Validation prc-auc = 0.345243
Epoch 52
Validation prc-auc = 0.334304
Epoch 53
Validation prc-auc = 0.330659
Epoch 54
Loss = 1.9479e+00, PNorm = 66.8160, GNorm = 158.0884, lr_0 = 9.2326e-04
Validation prc-auc = 0.322133
Epoch 55
Validation prc-auc = 0.323317
Epoch 56
Validation prc-auc = 0.351364
Epoch 57
Validation prc-auc = 0.324674
Epoch 58
Validation prc-auc = 0.347024
Epoch 59
Loss = 4.8432e-01, PNorm = 66.8274, GNorm = 68.5540, lr_0 = 9.1537e-04
Validation prc-auc = 0.342608
Epoch 60
Validation prc-auc = 0.374041
Epoch 61
Validation prc-auc = 0.378224
Epoch 62
Validation prc-auc = 0.326189
Epoch 63
Validation prc-auc = 0.316880
Epoch 64
Loss = 1.8696e+00, PNorm = 66.8398, GNorm = 93.4991, lr_0 = 9.0754e-04
Validation prc-auc = 0.316447
Epoch 65
Validation prc-auc = 0.330554
Epoch 66
Validation prc-auc = 0.301184
Epoch 67
Validation prc-auc = 0.296734
Epoch 68
Validation prc-auc = 0.295981
Epoch 69
Loss = 8.0166e-01, PNorm = 66.8516, GNorm = 118.9566, lr_0 = 8.9978e-04
Validation prc-auc = 0.297427
Epoch 70
Validation prc-auc = 0.301647
Epoch 71
Validation prc-auc = 0.302901
Epoch 72
Validation prc-auc = 0.307763
Epoch 73
Validation prc-auc = 0.314513
Epoch 74
Loss = 3.1244e-01, PNorm = 66.8626, GNorm = 166.3782, lr_0 = 8.9209e-04
Validation prc-auc = 0.332648
Epoch 75
Validation prc-auc = 0.330291
Epoch 76
Validation prc-auc = 0.328017
Epoch 77
Validation prc-auc = 0.325107
Epoch 78
Validation prc-auc = 0.329317
Epoch 79
Loss = 5.0649e-01, PNorm = 66.8740, GNorm = 119.2422, lr_0 = 8.8447e-04
Validation prc-auc = 0.319332
Epoch 80
Validation prc-auc = 0.316722
Epoch 81
Validation prc-auc = 0.334668
Epoch 82
Validation prc-auc = 0.339342
Epoch 83
Validation prc-auc = 0.357700
Epoch 84
Loss = 2.1950e+00, PNorm = 66.8861, GNorm = 116.8120, lr_0 = 8.7691e-04
Validation prc-auc = 0.391572
Epoch 85
Validation prc-auc = 0.371827
Epoch 86
Validation prc-auc = 0.389619
Epoch 87
Validation prc-auc = 0.374519
Epoch 88
Validation prc-auc = 0.365005
Epoch 89
Loss = 2.2100e-01, PNorm = 66.9042, GNorm = 79.0779, lr_0 = 8.6941e-04
Validation prc-auc = 0.360471
Epoch 90
Validation prc-auc = 0.354563
Epoch 91
Validation prc-auc = 0.370293
Epoch 92
Validation prc-auc = 0.365711
Epoch 93
Validation prc-auc = 0.336641
Epoch 94
Loss = 5.9995e-01, PNorm = 66.9156, GNorm = 109.7396, lr_0 = 8.6198e-04
Validation prc-auc = 0.322359
Epoch 95
Validation prc-auc = 0.347502
Epoch 96
Validation prc-auc = 0.321402
Epoch 97
Validation prc-auc = 0.318353
Epoch 98
Validation prc-auc = 0.321212
Epoch 99
Loss = 4.8600e-01, PNorm = 66.9269, GNorm = 206.7658, lr_0 = 8.5461e-04
Validation prc-auc = 0.326999
Epoch 100
Validation prc-auc = 0.345865
Epoch 101
Validation prc-auc = 0.327635
Epoch 102
Validation prc-auc = 0.328931
Epoch 103
Validation prc-auc = 0.347351
Epoch 104
Loss = 1.2545e+00, PNorm = 66.9365, GNorm = 101.6954, lr_0 = 8.4730e-04
Validation prc-auc = 0.349207
Epoch 105
Validation prc-auc = 0.338464
Epoch 106
Validation prc-auc = 0.335844
Epoch 107
Validation prc-auc = 0.321967
Epoch 108
Validation prc-auc = 0.345275
Epoch 109
Loss = 2.1539e-01, PNorm = 66.9444, GNorm = 0.0033, lr_0 = 8.4006e-04
Validation prc-auc = 0.343819
Epoch 110
Validation prc-auc = 0.372566
Epoch 111
Validation prc-auc = 0.324863
Epoch 112
Validation prc-auc = 0.324815
Epoch 113
Validation prc-auc = 0.302577
Epoch 114
Loss = 3.2210e-02, PNorm = 66.9517, GNorm = 0.1167, lr_0 = 8.3288e-04
Validation prc-auc = 0.289717
Epoch 115
Validation prc-auc = 0.329854
Epoch 116
Validation prc-auc = 0.292493
Epoch 117
Validation prc-auc = 0.300301
Epoch 118
Validation prc-auc = 0.316286
Epoch 119
Loss = 6.0731e-01, PNorm = 66.9604, GNorm = 210.3007, lr_0 = 8.2576e-04
Validation prc-auc = 0.365027
Epoch 120
Validation prc-auc = 0.328219
Epoch 121
Validation prc-auc = 0.327514
Epoch 122
Validation prc-auc = 0.349998
Epoch 123
Validation prc-auc = 0.334455
Epoch 124
Loss = 2.8138e-01, PNorm = 66.9691, GNorm = 47.4941, lr_0 = 8.1870e-04
Validation prc-auc = 0.334093
Epoch 125
Validation prc-auc = 0.329342
Epoch 126
Validation prc-auc = 0.292276
Epoch 127
Validation prc-auc = 0.275493
Epoch 128
Validation prc-auc = 0.278413
Epoch 129
Loss = 1.9789e-07, PNorm = 66.9789, GNorm = 0.0011, lr_0 = 8.1170e-04
Validation prc-auc = 0.288459
Epoch 130
Validation prc-auc = 0.278287
Epoch 131
Validation prc-auc = 0.306732
Epoch 132
Validation prc-auc = 0.294856
Epoch 133
Validation prc-auc = 0.297666
Epoch 134
Loss = 1.1842e-01, PNorm = 66.9888, GNorm = 0.3700, lr_0 = 8.0476e-04
Validation prc-auc = 0.307192
Epoch 135
Validation prc-auc = 0.320630
Epoch 136
Validation prc-auc = 0.317262
Epoch 137
Validation prc-auc = 0.320852
Epoch 138
Validation prc-auc = 0.320985
Epoch 139
Loss = 4.7971e-05, PNorm = 67.0048, GNorm = 0.0000, lr_0 = 7.9788e-04
Validation prc-auc = 0.312575
Epoch 140
Validation prc-auc = 0.313550
Epoch 141
Validation prc-auc = 0.312570
Epoch 142
Validation prc-auc = 0.276777
Epoch 143
Validation prc-auc = 0.271468
Epoch 144
Loss = 2.4371e-01, PNorm = 67.0164, GNorm = 20.6875, lr_0 = 7.9106e-04
Validation prc-auc = 0.269693
Epoch 145
Validation prc-auc = 0.301770
Epoch 146
Validation prc-auc = 0.356105
Epoch 147
Validation prc-auc = 0.365728
Epoch 148
Validation prc-auc = 0.352329
Epoch 149
Loss = 9.6124e-01, PNorm = 67.0260, GNorm = 30.6960, lr_0 = 7.8430e-04
Validation prc-auc = 0.310759
Epoch 150
Validation prc-auc = 0.326520
Epoch 151
Validation prc-auc = 0.308296
Epoch 152
Validation prc-auc = 0.355274
Epoch 153
Validation prc-auc = 0.358566
Epoch 154
Loss = 2.2741e+00, PNorm = 67.0471, GNorm = 236.3591, lr_0 = 7.7759e-04
Validation prc-auc = 0.337109
Epoch 155
Validation prc-auc = 0.319069
Epoch 156
Validation prc-auc = 0.321873
Epoch 157
Validation prc-auc = 0.323087
Epoch 158
Validation prc-auc = 0.313787
Epoch 159
Loss = 2.4191e-01, PNorm = 67.0638, GNorm = 64.0457, lr_0 = 7.7095e-04
Validation prc-auc = 0.317939
Epoch 160
Validation prc-auc = 0.302626
Epoch 161
Validation prc-auc = 0.293536
Epoch 162
Validation prc-auc = 0.309461
Epoch 163
Validation prc-auc = 0.298954
Epoch 164
Loss = 1.8928e-01, PNorm = 67.0803, GNorm = 25.6348, lr_0 = 7.6436e-04
Validation prc-auc = 0.280849
Epoch 165
Validation prc-auc = 0.281204
Epoch 166
Validation prc-auc = 0.253575
Epoch 167
Validation prc-auc = 0.254788
Epoch 168
Validation prc-auc = 0.251494
Epoch 169
Loss = 9.9903e-01, PNorm = 67.0997, GNorm = 193.1210, lr_0 = 7.5782e-04
Validation prc-auc = 0.248867
Epoch 170
Validation prc-auc = 0.318039
Epoch 171
Validation prc-auc = 0.339364
Epoch 172
Validation prc-auc = 0.333235
Epoch 173
Validation prc-auc = 0.350734
Epoch 174
Loss = 2.6467e-01, PNorm = 67.1159, GNorm = 1.1326, lr_0 = 7.5134e-04
Validation prc-auc = 0.309791
Epoch 175
Validation prc-auc = 0.341238
Epoch 176
Validation prc-auc = 0.327995
Epoch 177
Validation prc-auc = 0.365434
Epoch 178
Validation prc-auc = 0.337308
Epoch 179
Loss = 2.4199e-01, PNorm = 67.1372, GNorm = 72.2789, lr_0 = 7.4492e-04
Validation prc-auc = 0.326727
Epoch 180
Validation prc-auc = 0.323803
Epoch 181
Validation prc-auc = 0.335200
Epoch 182
Validation prc-auc = 0.311095
Epoch 183
Validation prc-auc = 0.277298
Epoch 184
Loss = 3.8677e-01, PNorm = 67.1608, GNorm = 104.6352, lr_0 = 7.3855e-04
Validation prc-auc = 0.259591
Epoch 185
Validation prc-auc = 0.307394
Epoch 186
Validation prc-auc = 0.306623
Epoch 187
Validation prc-auc = 0.310878
Epoch 188
Validation prc-auc = 0.251696
Epoch 189
Loss = 1.0381e+00, PNorm = 67.1776, GNorm = 151.3979, lr_0 = 7.3224e-04
Validation prc-auc = 0.277920
Epoch 190
Validation prc-auc = 0.305595
Epoch 191
Validation prc-auc = 0.281535
Epoch 192
Validation prc-auc = 0.256559
Epoch 193
Validation prc-auc = 0.260200
Epoch 194
Loss = 1.4612e-01, PNorm = 67.1887, GNorm = 52.5584, lr_0 = 7.2598e-04
Validation prc-auc = 0.258476
Epoch 195
Validation prc-auc = 0.250020
Epoch 196
Validation prc-auc = 0.257402
Epoch 197
Validation prc-auc = 0.253834
Epoch 198
Validation prc-auc = 0.246113
Epoch 199
Loss = 6.4507e-01, PNorm = 67.1992, GNorm = 78.3214, lr_0 = 7.1977e-04
Validation prc-auc = 0.243319
Epoch 200
Validation prc-auc = 0.254716
Epoch 201
Validation prc-auc = 0.259429
Epoch 202
Validation prc-auc = 0.264729
Epoch 203
Validation prc-auc = 0.263574
Epoch 204
Loss = 1.6282e-04, PNorm = 67.2083, GNorm = 0.7945, lr_0 = 7.1362e-04
Validation prc-auc = 0.276856
Epoch 205
Validation prc-auc = 0.309885
Epoch 206
Validation prc-auc = 0.274426
Epoch 207
Validation prc-auc = 0.287574
Epoch 208
Validation prc-auc = 0.294463
Epoch 209
Loss = 1.6572e-01, PNorm = 67.2184, GNorm = 131.6011, lr_0 = 7.0752e-04
Validation prc-auc = 0.296270
Epoch 210
Validation prc-auc = 0.281622
Epoch 211
Validation prc-auc = 0.273813
Epoch 212
Validation prc-auc = 0.262576
Epoch 213
Validation prc-auc = 0.258238
Epoch 214
Loss = 2.6144e-01, PNorm = 67.2299, GNorm = 1.1444, lr_0 = 7.0147e-04
Validation prc-auc = 0.264722
Epoch 215
Validation prc-auc = 0.267156
Epoch 216
Validation prc-auc = 0.264495
Epoch 217
Validation prc-auc = 0.263203
Epoch 218
Validation prc-auc = 0.260720
Epoch 219
Loss = 5.5346e-01, PNorm = 67.2367, GNorm = 61.9057, lr_0 = 6.9548e-04
Validation prc-auc = 0.265260
Epoch 220
Validation prc-auc = 0.275215
Epoch 221
Validation prc-auc = 0.342553
Epoch 222
Validation prc-auc = 0.338925
Epoch 223
Validation prc-auc = 0.281923
Epoch 224
Loss = 5.8410e-01, PNorm = 67.2451, GNorm = 58.5461, lr_0 = 6.8953e-04
Validation prc-auc = 0.288137
Epoch 225
Validation prc-auc = 0.300495
Epoch 226
Validation prc-auc = 0.293276
Epoch 227
Validation prc-auc = 0.285726
Epoch 228
Validation prc-auc = 0.302753
Epoch 229
Loss = 1.0630e-02, PNorm = 67.2575, GNorm = 55.9300, lr_0 = 6.8364e-04
Validation prc-auc = 0.291106
Epoch 230
Validation prc-auc = 0.286983
Epoch 231
Validation prc-auc = 0.292006
Epoch 232
Validation prc-auc = 0.304244
Epoch 233
Validation prc-auc = 0.320810
Epoch 234
Loss = 1.0442e-06, PNorm = 67.2675, GNorm = 0.0006, lr_0 = 6.7779e-04
Validation prc-auc = 0.304525
Epoch 235
Validation prc-auc = 0.306936
Epoch 236
Validation prc-auc = 0.303474
Epoch 237
Validation prc-auc = 0.296953
Epoch 238
Validation prc-auc = 0.265362
Epoch 239
Loss = 2.9348e-01, PNorm = 67.2828, GNorm = 50.2661, lr_0 = 6.7200e-04
Validation prc-auc = 0.350697
Epoch 240
Validation prc-auc = 0.260988
Epoch 241
Validation prc-auc = 0.268335
Epoch 242
Validation prc-auc = 0.255764
Epoch 243
Validation prc-auc = 0.229065
Epoch 244
Loss = 1.1027e+00, PNorm = 67.3006, GNorm = 246.4005, lr_0 = 6.6625e-04
Validation prc-auc = 0.268674
Epoch 245
Validation prc-auc = 0.355999
Epoch 246
Validation prc-auc = 0.329740
Epoch 247
Validation prc-auc = 0.326337
Epoch 248
Validation prc-auc = 0.359241
Epoch 249
Loss = 5.5431e-07, PNorm = 67.3267, GNorm = 0.0031, lr_0 = 6.6056e-04
Validation prc-auc = 0.257281
Epoch 250
Validation prc-auc = 0.287370
Epoch 251
Validation prc-auc = 0.277347
Epoch 252
Validation prc-auc = 0.282967
Epoch 253
Validation prc-auc = 0.266627
Epoch 254
Loss = 9.5367e-09, PNorm = 67.3512, GNorm = 0.0000, lr_0 = 6.5491e-04
Validation prc-auc = 0.291884
Epoch 255
Validation prc-auc = 0.288238
Epoch 256
Validation prc-auc = 0.273019
Epoch 257
Validation prc-auc = 0.264869
Epoch 258
Validation prc-auc = 0.272366
Epoch 259
Loss = 5.6395e-02, PNorm = 67.3642, GNorm = 0.0000, lr_0 = 6.4931e-04
Validation prc-auc = 0.314932
Epoch 260
Validation prc-auc = 0.300433
Epoch 261
Validation prc-auc = 0.301778
Epoch 262
Validation prc-auc = 0.288160
Epoch 263
Validation prc-auc = 0.259264
Epoch 264
Loss = 3.5308e-01, PNorm = 67.3763, GNorm = 0.0000, lr_0 = 6.4376e-04
Validation prc-auc = 0.280123
Epoch 265
Validation prc-auc = 0.275278
Epoch 266
Validation prc-auc = 0.305114
Epoch 267
Validation prc-auc = 0.263765
Epoch 268
Validation prc-auc = 0.271862
Epoch 269
Loss = 7.5048e-01, PNorm = 67.3815, GNorm = 136.9082, lr_0 = 6.3826e-04
Validation prc-auc = 0.279481
Epoch 270
Validation prc-auc = 0.299521
Epoch 271
Validation prc-auc = 0.334935
Epoch 272
Validation prc-auc = 0.304058
Epoch 273
Validation prc-auc = 0.302483
Epoch 274
Loss = 3.1407e-01, PNorm = 67.3858, GNorm = 124.2177, lr_0 = 6.3280e-04
Validation prc-auc = 0.301831
Epoch 275
Validation prc-auc = 0.308473
Epoch 276
Validation prc-auc = 0.291107
Epoch 277
Validation prc-auc = 0.282638
Epoch 278
Validation prc-auc = 0.292865
Epoch 279
Loss = 1.9700e-01, PNorm = 67.3960, GNorm = 0.0000, lr_0 = 6.2739e-04
Validation prc-auc = 0.295695
Epoch 280
Validation prc-auc = 0.297373
Epoch 281
Validation prc-auc = 0.304508
Epoch 282
Validation prc-auc = 0.321088
Epoch 283
Validation prc-auc = 0.359239
Epoch 284
Loss = 2.7542e-02, PNorm = 67.4066, GNorm = 0.0395, lr_0 = 6.2203e-04
Validation prc-auc = 0.359318
Epoch 285
Validation prc-auc = 0.358160
Epoch 286
Validation prc-auc = 0.336217
Epoch 287
Validation prc-auc = 0.339485
Epoch 288
Validation prc-auc = 0.342600
Epoch 289
Loss = 1.6727e-01, PNorm = 67.4135, GNorm = 0.0000, lr_0 = 6.1671e-04
Validation prc-auc = 0.363263
Epoch 290
Validation prc-auc = 0.361041
Epoch 291
Validation prc-auc = 0.361041
Epoch 292
Validation prc-auc = 0.345224
Epoch 293
Validation prc-auc = 0.347517
Epoch 294
Loss = 6.7368e-01, PNorm = 67.4233, GNorm = 94.0107, lr_0 = 6.1144e-04
Validation prc-auc = 0.337061
Epoch 295
Validation prc-auc = 0.312698
Epoch 296
Validation prc-auc = 0.334838
Epoch 297
Validation prc-auc = 0.345457
Epoch 298
Validation prc-auc = 0.361238
Epoch 299
Loss = 5.3111e-02, PNorm = 67.4339, GNorm = 4.5399, lr_0 = 6.0621e-04
Validation prc-auc = 0.344839
Model 0 best validation prc-auc = 0.548701 on epoch 1
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.534161
Ensemble test prc-auc = 0.534161
10-fold cross validation
	Seed 0 ==> test prc-auc = 0.534810
	Seed 1 ==> test prc-auc = 0.490008
	Seed 2 ==> test prc-auc = 0.535032
	Seed 3 ==> test prc-auc = 0.535484
	Seed 4 ==> test prc-auc = 0.535032
	Seed 5 ==> test prc-auc = 0.535714
	Seed 6 ==> test prc-auc = 0.534810
	Seed 7 ==> test prc-auc = 0.534591
	Seed 8 ==> test prc-auc = 0.535948
	Seed 9 ==> test prc-auc = 0.534161
Overall test prc-auc = 0.530559 +/- 0.013526
Elapsed time = 0:05:30
